NBO Bibliography Bibliography of NBO Applications, 1999

Ando K, Hynes JT Acid-base proton transfer and ion pair formation in solution ADV CHEM PHYS 110: 381-430 1999

Arno M, Domingo LR, Andres J Designing a transition state analogue for the disfavored intramolecular Michael addition of 2-(2- hydroxyethyl) acrylate esters J ORG CHEM 64 (25): 9164-9169 DEC 10 1999

Crawford M, Klapotke TM A comprehensive investigation of sodium azidodithiocarbonate PHOSPHORUS SULFUR 155: 201-214 1999

Minkin VI Glossary of terms used in theoretical organic chemistry (IUPAC recommendations 1999) PURE APPL CHEM 71 (10): 1919-1981 OCT 1999

Bagno A, Modena G Solvent effect on the protonation of acetylene and ethylene - Continuum solvent quantum chemical calculations EUR J ORG CHEM (11): 2893-2897 NOV 1999

Hofmann M, Schleyer PV, Regitz M The structures and energies of phosphaalkyne trimers, (HCP)(3) EUR J ORG CHEM (12): 3291-3303 DEC 1999

Petiau M, Fabian J, Rosmus P On electronic structure and electronically excited states of sulfines (thione S-oxides) PHYS CHEM CHEM PHYS 1 (24): 5547-5554 DEC 15 1999

Marek I, Schreiner PR, Normant JF Allyl zincation of vinyl metals: A computational study ORG LETT 1 (6): 929-931 SEP 23 1999

Gertner BJ, Peslherbe GH, Hynes JT Acid ionization of HBr in a small water cluster ISRAEL J CHEM 39 (3-4): 273-281 1999

Broadus KM, Kass SR Benzocyclobutenone enolate: an anion with an antiaromatic resonance structure J CHEM SOC PERK T 2 (11): 2389-2396 NOV 1999

file:///c|/fw/web/bib99.htm (1 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography

Banks JW, Batsanov AS, Howard JAK, et al. The preferred conformation of alpha-fluoroamides J CHEM SOC PERK T 2 (11): 2409-2411 NOV 1999

Anglada JM, Bo C, Bofill JM, et al. Inductive effects in neutral pentacoordinated silicon compounds containing a Si <- N dative bond. A theoretical study ORGANOMETALLICS 18 (26): 5584-5593 DEC 20 1999

Khanjin NA, Snyder JP, Menger FM Mechanism of chorismate mutase: Contribution of conformational restriction to catalysis in the Claisen rearrangement J AM CHEM SOC 121 (50): 11831-11846 DEC 22 1999

Domingo LR, Picher MT, Aurell MJ A DFT characterization of the mechanism for the cycloaddition reaction between 2-methylfuran and acetylenedicarboxylic acid J PHYS CHEM A 103 (51): 11425-11430 DEC 23 1999

Freeman F, Phornvoranunt A, Hehre WJ An ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H- thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes) J MOL STRUC-THEOCHEM 492: 225-239 NOV 29 1999

Masamura M The structure of FCOO- in aqueous solution: density functional methodologies and ab initio study J MOL STRUC-THEOCHEM 492: 269-275 NOV 29 1999

Sundermann A, Schoeller WW Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes INORG CHEM 38 (26): 6261-6270 DEC 27 1999

Richardson NA, Rienstra-Kiracofe JC, Schaefer HF Examination of the stabilities of group 14 (C, Si, Ge, Sn, Pb) congeners of dihydroxycarbene and dioxirane. Comparison to formic acid and hydroperoxycarbene congeners INORG CHEM 38 (26): 6271-6277 DEC 27 1999

Chan WT, Fournier R Binding of ammonia to small copper and silver clusters CHEM PHYS LETT 315 (3-4): 257-265 DEC 24 1999

Karafiloglou P Quasi-linear dependence of one- and two- electron densities in natural bond orbitals CHEM PHYS LETT 315 (5-6): 446-448 DEC 31 1999

file:///c|/fw/web/bib99.htm (2 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography

Goodman L, Pophristic V, Weinhold F Origin of methyl internal rotation barriers ACCOUNTS CHEM RES 32 (12): 983-993 DEC 1999

Gutsev GL, Rao BK, Jena P Photodecomposition of MnO4-: A theoretical study J PHYS CHEM A 103 (50): 10819-10824 DEC 16 1999

Frison G, Sevin A A DFT/electron localization function (ELF) study of the bonding of phosphinidenes with N- heterocyclic carbenes J PHYS CHEM A 103 (50): 10998-11003 DEC 16 1999

Srinivas GN, Jemmis ED, Korkin AA, et al. Ab initio MO study of diverse Si3H3+ isomers J PHYS CHEM A 103 (50): 11034-11039 DEC 16 1999

Karl M, Harms K, Seybert G, et al. Deprotonation reactions of silylated amido complexes of rare earth elements Z ANORG ALLG CHEM 625 (12): 2055-2063 DEC 1999

Ando K, Hynes JT Molecular mechanism of HF acid ionization in water: An electronic structure - Monte Carlo study J PHYS CHEM A 103 (49): 10398-10408 DEC 9 1999

Lohrenz JCW, Buhl M, Weber M, et al. A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts J ORGANOMET CHEM 592 (1): 11-21 DEC 12 1999

Banger KK, Brisdon AK, Brain PT, et al. Experimental and theoretical studies of bis(perfluorovinyl)mercury, Hg(CF=CF2)(2): Synthesis, characterization, and structure in the gaseous and crystalline phases INORG CHEM 38 (25): 5894-5900 DEC 13 1999

Buhl M Density functional calculations of Mo-95 NMR chemical shifts: Applications to model catalysts for imine metathesis CHEM-EUR J 5 (12): 3514-3522 DEC 1999

Kaupp M On the relation between pi bonding, electronegativity, and bond angles in high-valent transition metal complexes CHEM-EUR J 5 (12): 3631-3643 DEC 1999

file:///c|/fw/web/bib99.htm (3 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography

Srinivas GN, Hamilton TP, Boatz JA, et al. Theoretical studies of B2Lin (n=1-4) J PHYS CHEM A 103 (48): 9931-9937 DEC 2 1999

Kim WK, Sohn CK, Lim SH, et al. Density functional theory studies on the electrophilic versus electron transfer mechanisms of aryl vinyl ethers B KOR CHEM SOC 20 (10): 1177-1180 OCT 20 1999

Richardson NA, Rienstra-Kiracofe JC, Schaefer HF Examining trends in the tetravalent character of group 14 elements (C, Si, Ge, Sn, Pb) with acids and hydroperoxides J AM CHEM SOC 121 (46): 10813-10819 NOV 24 1999

Arnaud R, Juvin P, Vallee Y Density functional theory study of the dimerization of the sulfine H2CSO J ORG CHEM 64 (24): 8880-8886 NOV 26 1999

Wagner R, Wiedel B, Gunther W, et al. 1-acyl-4-benzylpyridinium tetrafluoroborates: Stability, structural properties, and utilization for the synthesis of acyl fluorides EUR J ORG CHEM (9): 2383-2390 SEP 1999

Jackson P, Diefenbach M, Schroder D, et al. Combined quantum chemical and mass spectrometry study of [Ge,C,H](+) and its neutral counterpart EUR J INORG CHEM (8): 1203-1210 AUG 1999

Kitaura K, Ikeo E, Asada T, et al. Fragment molecular orbital method: an approximate computational method for large molecules CHEM PHYS LETT 313 (3-4): 701-706 NOV 12 1999

Karafiloglou P, Launay JP Local description of the through phenyl transfer of a negative charge within resonance theory: topological effects in xylylene radical anions CHEM PHYS 250 (1): 1-12 NOV 15 1999

Buhl M Theory predicts anchimeric assistance in olefin polymerization with imidovanadium(V) model catalysts ORGANOMETALLICS 18 (24): 4894-4896 NOV 22 1999

Branchadell V, Moreno-Manas M, Pajuelo F, et al. Density functional study on the regioselectivity of nucleophilic attack in 1,3-disubstituted

file:///c|/fw/web/bib99.htm (4 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography (diphosphino) (eta(3)-allyl)palladium cations ORGANOMETALLICS 18 (24): 4934-4941 NOV 22 1999

Koch J, Hyla-Kryspin I, Gleiter R, et al. All-electron density functional study on electronic structure, stability, and Ni-Ni bonding in polynuclear nickel complexes with bridging alkyne ligands ORGANOMETALLICS 18 (24): 4942-4948 NOV 22 1999

Yudanov IV, Gisdakis P, Di Valentin C, et al. Activity of peroxo and hydroperoxo complexes of Ti-IV in olefin epoxidation: A density functional model study of energetics and mechanism EUR J INORG CHEM (12): 2135-2145 DEC 1999

Weber L, Uthmann S, Stammler HG, et al. Reactivity of carbonyl-functionalized phosphaalkenes RC(O)P=C(NMe2)(2) (R = tBu, Ph) towards electrophiles EUR J INORG CHEM (12): 2369-2381 DEC 1999

Tomoda S, Kaneno D, Senju T Origin of pi-facial diastereoselection in nucleophilic addition to 1,3-diheteran-5-ones (heteroatom = O, S). Theoretical evidence for the importance of ground-state effects CHEM LETT (11): 1161-1162 NOV 1999

Wiberg KB The interaction of carbonyl groups with substituents ACCOUNTS CHEM RES 32 (11): 922-929 NOV 1999

Antoniotti P, Tonachini G Mechanism of the germyl Wright-West anionic migration. Ab initio theoretical study of counterion effects and comparison with the analogous silyl and methyl (Wittig) rearrangements ORGANOMETALLICS 18 (22): 4538-4544 OCT 25 1999

Uhl W, Spies T, Koch R, et al. Synthesis of an aluminatacyclopropene derivative with an AlC2 heterocycle and an exocyclic AlR2 substituent: Evidence for a nonclassical bonding situation ORGANOMETALLICS 18 (22): 4598-4602 OCT 25 1999

Arnold FP Theoretical studies of the bonding in cationic ruthenium silylenes ORGANOMETALLICS 18 (23): 4800-4809 NOV 8 1999

Sakaki S, Kai S, Sugimoto M Theoretical study on sigma-bond activation of (HO)(2)B-XH3 by M(PH3)(2) (X = C, Si, Ge, or Sn; M = Pd or Pt). Noteworthy contribution of the boryl p(pi) orbital to M-boryl bonding and activation of the B-X sigma-bond

file:///c|/fw/web/bib99.htm (5 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography ORGANOMETALLICS 18 (23): 4825-4837 NOV 8 1999

Rozas I, Alkorta I, Elguero J Monohydride and monofluoride derivatives of B, Al, N and P. Theoretical study of their ability as hydrogen bond accepters J PHYS CHEM A 103 (44): 8861-8869 NOV 4 1999

Hofmann M, Schaefer HF Pathways for the reaction of the butadiene radical cation, [C4H6](center dot+), with ethylene J PHYS CHEM A 103 (44): 8895-8905 NOV 4 1999

Han YK, Son SK, Choi YJ, et al. Structures and stabilities for halides and oxides of transactinide elements Rf, Db, and Sg calculated by relativistic effective core potential methods J PHYS CHEM A 103 (45): 9109-9115 NOV 11 1999

Tarakeshwar P, Kim KS A theoretical investigation of benzene-AlX3 and ethene-AlX3 (X = H, F, Cl) interactions J PHYS CHEM A 103 (45): 9116-9124 NOV 11 1999

Yagi T, Kikuchi O MC/MO study of the electronic structure and hyperfine coupling constant of the nitrogen of the (CH3)(2)NO radical in hydrogen-bonding and non-hydrogen-bonding solvents J PHYS CHEM A 103 (45): 9132-9137 NOV 11 1999

Bachrach SM, Jiang SL Theoretical study of the Diels-Alder reaction of selenoaldehydes and selenoketones J ORG CHEM 64 (22): 8248-8255 OCT 29 1999

Peralta JE, de Azua MCR, Contreras RH Natural bond orbitals analysis of C-H center dot center dot center dot O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants J MOL STRUC-THEOCHEM 491: 23-31 NOV 19 1999

Serrar C, Es-sofi A, Boutalib A, et al. Ab initio study of the formation of B3H7 derivative from B3H8 anion protonation J MOL STRUC-THEOCHEM 491: 161-169 NOV 19 1999

Huang HY, Yang RT, Chen N Anion effects on the adsorption of acetylene by nickel halides LANGMUIR 15 (22): 7647-7652 OCT 26 1999

Sizova OV, Baranovskii VI, Panin AI Structural-dynamic approach and path analysis of the intramolecular electron transfer in the bridged complexes [(NH3)(5)Ru-py-(C2H2)(n)-py-Ru(NH3)(5)](5+) with n=0, 1, 2, 3

file:///c|/fw/web/bib99.htm (6 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography J STRUCT CHEM+ 40 (2): 173-186 MAR-APR 1999

Borosky GL Theoretical study related to the carcinogenic activity of polycyclic aromatic hydrocarbon derivatives J ORG CHEM 64 (21): 7738-7744 OCT 15 1999

Pfletschinger A, Schmalz HG, Koch W Structural and energetical characterization of the methylbutadiene-Fe(CO)(3) isomers and related reactive intermediates with quantum chemical methods EUR J INORG CHEM (11): 1869-1880 NOV 1999

Noth H, Knizek J, Ponikwar W Contribution to the chemistry of boron, 245 - A boron-boron double bond in the dianions of tetra(amino)diborates EUR J INORG CHEM (11): 1931-1937 NOV 1999

Lauterbach C, Fabian J Density functional derived structures and molecular properties of nickel dithiolenes and related complexes EUR J INORG CHEM (11): 1995-2004 NOV 1999

Uhl W, Molter J, Koch R Aluminium hydrazides: Reactions of tert-butylaluminium chlorides with dilithium bis(trimethylsilyl)hydrazide - Formation of iminoalanes and their hydrazido adducts EUR J INORG CHEM (11): 2021-2027 NOV 1999

Beste A, Kramer O, Gerhard A, et al. The Lewis basicity of diaminocarbene - A theoretical study of donor-acceptor complexes of C(NH2)(2), NH3 and CO with the Lewis acids EF3, ECl3 (E = B, Al, Ga, In), TiF4 and TiCl4 EUR J INORG CHEM (11): 2037-2045 NOV 1999

Le Borgne C, Illien B, Beignon M, et al. Ion association of alkali and alkaline earth metal azides in dimethylsulfoxide. Infrared spectrometry and ab initio calculations PHYS CHEM CHEM PHYS 1 (20): 4701-4706 1999

Levy JB, Sutton SB, Olsen RE Experimental and quantum chemical studies of 2-phosphinylphenol derivatives PHOSPHORUS SULFUR 146: 601-604 1999

Jonas V, Thiel W Theoretical study on linear dicyanide and dicarbonyl complexes of the metals Au, Hg, and Tl. On the possible existence of a [Tl(CO)(2)](3+) cation J CHEM SOC DALTON (21): 3783-3790 1999

file:///c|/fw/web/bib99.htm (7 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography

Chiu SW, Lau KC, Li WK, et al. A Gaussian-2 ab initio study of [C2H5S](+) ions: III. H-2 and CH4 eliminations from CH3CHSH+ and CH3SCH2+ J MOL STRUC-THEOCHEM 490: 109-124 NOV 1 1999

Kahn K Theoretical study of intermediates in the urate oxidase reaction BIOORG CHEM 27 (5): 351-362 OCT 1999

Rowsell BD, Gillespie FJ, Heard GL Ligand close-packing and the Lewis acidity of BF3 and BCl3 INORG CHEM 38 (21): 4659-4662 OCT 18 1999

Niecke E, Fuchs A, Nieger M, et al. 1,3-diphosphacyclobutane-2,4-diyl-2-ylidenide: A unique carbene and its trimethylalane complex ANGEW CHEM INT EDIT 38 (20): 3031-3034 1999

Stoll ME, Lovelace SR, Geiger WE, et al. Transannular effects in dicobalta-superphane complexes on the mixed-valence class II/class III interface: Distinguishing between spin and charge delocalization by electrochemistry, spectroscopy, and ab initio calculations J AM CHEM SOC 121 (40): 9343-9351 OCT 13 1999

Gu YL, Kar T, Scheiner S

J AM CHEM SOC 121 (40): 9411-9422 OCT 13 1999

Salzner U, Lagowski JB, Pickup PG, et al. Theoretical analysis of effects of pi-conjugating substituents on building blocks for conducting polymers J ORG CHEM 64 (20): 7419-7425 OCT 1 1999

Rosquete GA, Fabian J Structure and spectral properties of the pentamethine merocyanine 5-(dimethylamino)pentadienal in solution - A combined DFT-SCI-SCRF study J PRAK CHEM-CHEM ZTG 341 (7): 631-638 1999

Kramkowski P, Baum G, Radius U, et al. Novel complexes with a short tungsten - Phosphorus triple bond CHEM-EUR J 5 (10): 2890-2898 OCT 1999

Rosi M, Sgamellotti A, Franceschi F, et al. C-C bond as shuttle of two electrons in intermolecular and intramolecular processes: A theoretical approach to molecular batteries

file:///c|/fw/web/bib99.htm (8 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography CHEM-EUR J 5 (10): 2914-2920 OCT 1999

Weber L, Scheffer MH, Stammler HG, et al. Transition-metal-substituted phosphaalkenes, 38. Transition-metal-substituted arsaalkenes, 5. Formation of ferriophosphanyl- and ferrioarsanyl-functionalized carbocation salts by alkylation, protonation, and silylation of (eta(5)-C5Me5)(CO)(2)Fe-Pn=C(NMe2)(2) . . . ORGANOMETALLICS 18 (20): 4216-4221 SEP 27 1999

Rodriguez-Santiago L, Sodupe M, Oliva A, et al. Hydrogen atom or proton transfer in neutral and single positive ions of salicylic acid and related compounds J AM CHEM SOC 121 (38): 8882-8890 SEP 29 1999 van der Vaart A, Merz KM The role of polarization and charge transfer in the solvation of biomolecules J AM CHEM SOC 121 (39): 9182-9190 OCT 6 1999

Frash MV, Hopkinson AC, Bohme DK A quantum-chemical study of the C2H3F2+ and C2H3Cl2+ isomers and their interconversion. CBS-QB3 proton affinities of difluoroethenes and dichloroethenes J PHYS CHEM A 103 (39): 7872-7882 SEP 30 1999

Kwon O, Kwon Y Theoretical molecular structures for trifluoromethyl hypohalites, CF3OX (X = F, Cl, Br): ab initio and DFT calculations J MOL STRUC-THEOCHEM 489 (2-3): 119-130 OCT 22 1999

Olah GA, Prakash GKS, Rasul G Heliomethonium dication, CH4He2+ J MOL STRUC-THEOCHEM 489 (2-3): 209-212 OCT 22 1999

Solouki B, Bock H, Haas A, et al. Tellurocarbonyldifluoride and its derivatives: (HeI)-photoelectron spectra and HF, GF as well as DFT calculations Z ANORG ALLG CHEM 625 (10): 1726-1731 OCT 1999

Laali KK, Hollenstein S, Galembeck SE, et al. Superacid protonation of dihydrocyclobuta[e]pyrene and its C-60-o-quinodimethane adduct. An NMR, ab initio/GIAO and AM1/PM3 study J CHEM SOC PERK T 2 (10): 2129-2132 OCT 1999

Takahashi M, Kira M A theoretical study of mechanisms of 1,3-silyl migration in formylmethylsilane and related migrations. Comparison with allylsilane J AM CHEM SOC 121 (37): 8597-8603 SEP 22 1999

file:///c|/fw/web/bib99.htm (9 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography

George P, Siegbahn PEM, Glusker JP, et al. The dehydration step in the enzyme-coenzyme-B-12 catalyzed diol dehydrase reaction of 1,2- dihydroxyethane utilizing a hydrogen-bonded carboxylic acid group as an additional cofactor: A computational study J PHYS CHEM B 103 (35): 7531-7541 SEP 2 1999

Norrman K, McMahon TB Intramolecular solvation of carboxylate anions in the gas phase J PHYS CHEM A 103 (35): 7008-7016 SEP 2 1999

Dannenberg JJ, Haskamp L, Masunov A Are hydrogen bonds covalent or electrostatic? A molecular orbital comparison of molecules in electric fields and H-bonding environments J PHYS CHEM A 103 (35): 7083-7086 SEP 2 1999

Colvin ME, Sasaki JC, Tran NL Chemical factors in the action of phosphoramidic mustard alkylating anticancer drugs: Roles for computational chemistry CURR PHARM DESIGN 5 (8): 645-663 AUG 1999

Uhl W, Benter M, Melle S, et al. Synthesis and structure of [Ni{Ga-C(SiMe3)(3)}(4)] and quantum-chemical verification of strong pi back-bonding in the model compounds [Ni(EMe)(4)] (E = B, Al, Ga, In, Tl) ORGANOMETALLICS 18 (19): 3778-3780 SEP 13 1999

Low PJ, Rousseau R, Lam P, et al. Polycarbon ligand chemistry: Electronic interactions between a mononuclear ruthenium fragment and a cobalt-carbon cluster core ORGANOMETALLICS 18 (19): 3885-3897 SEP 13 1999

Smolyar A, Wong CF Theoretical studies of the spectroscopic properties of tryptamine, tryptophan and tyrosine J MOL STRUC-THEOCHEM 488: 51-67 OCT 1 1999

Ruiz E, Cano J, Alvarez S, et al. Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes J COMPUT CHEM 20 (13): 1391-1400 OCT 1999

Tarakeshwar P, Choi HS, Lee SJ, et al. A theoretical investigation of the nature of the pi-H interaction in ethene-H2O, benzene-H2O, and benzene-(H2O)(2) J CHEM PHYS 111 (13): 5838-5850 OCT 1 1999

file:///c|/fw/web/bib99.htm (10 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Widauer C, Grutzmacher H, Shevchenko I, et al. Insights into the Staudinger reaction: Experimental and theoretical studies on the stabilization of cis-phosphazides EUR J INORG CHEM (10): 1659-1664 OCT 1999

Bluhm M, Maderna A, Pritzkow H, et al. Synthesis of tetraborylethenes and 1,1,1 ',1 '-tetra- and hexaborylethanes; Electronic interactions in tetraborylethenes and 1,1,1 ',1 '-tetraborylethanes, and HF-SCF calculations EUR J INORG CHEM (10): 1693-1700 OCT 1999 de Bruin TJM, Marcelis ATM, Zuilhof H, et al. Geometry and electronic structure of bis-(glycinato)-Cu-II center dot 2H(2)O complexes as studied by density functional B3LYP computations PHYS CHEM CHEM PHYS 1 (18): 4157-4163 SEP 15 1999

Raj AA, Raghunathan R, Malar EJP Synthesis of spiropyrrolidines: 1,3-dipolar cycloaddition reactions of an azomethine ylide to unusual dipolarophiles; A molecular orbital study of the cycloaddition reaction HETEROATOM CHEM 10 (6): 500-507 1999

Fischer RA, Miehr A, Hoffmann H, et al. Transition metal substituted gallanes: Synthesis and x-ray structures of [(CO)(4)CoGaEt2(NC7H13)], [(PMe3)(CO)(3)CoGaCl2(NMe3)], [(CO)(4)CoGaCl3]K, and [(CO)(5)MnGaEt2(NC7H13) Z ANORG ALLG CHEM 625 (9): 1466-1474 SEP 1999

Alajarin M, Conesa C, Rzepa HS Ab initio SCF-MO study of the Staudinger phosphorylation reaction between a phosphane and an azide to form a phosphazene J CHEM SOC PERK T 2 (9): 1811-1814 1999

Rodriguez JH, Xia YM, Debrunner PG Mossbauer spectroscopy of the spin coupled Fe2+-{FeNO}(7) centers of nitrosyl derivatives of deoxy hemerythrin and density functional theory of the {FeNO}(7)(S=3/2) motif J AM CHEM SOC 121 (34): 7846-7863 SEP 1 1999

Zimmerman HE, Ignatchenko A Control of the stereochemistry of kinetic protonation: Intramolecular proton delivery J ORG CHEM 64 (18): 6635-6645 SEP 3 1999

Saracoglu N, Menzek A, Sayan S, et al. Pyramidalized double bonds containing endoperoxide linkages: Photooxygenation of dimethyl cis- 3,8-dihydroheptalene-3,8-dicarboxylate J ORG CHEM 64 (18): 6670-6676 SEP 3 1999

file:///c|/fw/web/bib99.htm (11 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Rodriguez-Otero J Study of the electrocyclization of (Z)-hexa-1,3,5-triene and its heterosubstituted analogues based on ab initio and DFT calculations J ORG CHEM 64 (18): 6842-6848 SEP 3 1999

Leboeuf M, Koster AM, Jug K, et al. Topological analysis of the molecular electrostatic potential J CHEM PHYS 111 (11): 4893-4905 SEP 15 1999

Lupinetti AJ, Jonas V, Thiel W, et al. Trends in molecular geometries and bond strengths of the homoleptic d(10) metal carbonyl cations [M(CO)(n)](x+) (Mx+ = Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+; n=1-6): A theoretical study CHEM-EUR J 5 (9): 2573-2583 SEP 1999

Markham GD, Bock CL, Trachtman M, et al. Intramolecular nonbonded interactions between oxygen and group VIA elements: An ab initio molecular orbital and density functional theory investigation of the structures of HX-CH2-COOH (X = S, Se, and Te) STRUCT CHEM 10 (4): 263-276 AUG 1999

Ludwig R, Weinhold F, Farrar TC Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol MOL PHYS 97 (4): 465-477 AUG 20 1999

Adamo C, Arnaud R, Scalmani G, et al. Theoretical study of a new building block for organic conductors: Tetrathiapentalene and its radical cation J PHYS CHEM B 103 (33): 6863-6869 AUG 19 1999

Solov'ev VN, Polikarpov EV, Nemukhin AV, et al. Matrix isolation and ab initio study of the reactions of magnesium atoms and clusters with CO2, C2H4, and CO2/C2H4 mixtures: Formation of cyclic complexes J PHYS CHEM A 103 (34): 6721-6725 AUG 26 1999

Yamazaki T, Hiraoka S, Sakamoto J, et al. Anionic 5-endo-trig cyclization of terminally difluorinated homoallylic alkoxides J PHYS CHEM A 103 (34): 6820-6824 AUG 26 1999

Naka H, Shindo M, Maruyama T, et al. Formation and stability of new hybrid dichalcogena dications(S-Se, S-Te and Se-Te) bearing (2- methylchalcogenomethyl)phenyl skeleton CHEM LETT (8): 723-724 AUG 1999

Waugh TA, Agyin JK, Nash JJ, et al.

file:///c|/fw/web/bib99.htm (12 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Steric effects on the C6-C1-C2 valence angle in exo-6-chloronorbornenes: implications for orbital coupling TETRAHEDRON LETT 40 (37): 6717-6720 SEP 10 1999

Mitzel NW, Kiener C, Rankin DWH Are there structurally relevant attractive interactions between nitrogen atoms and group 14 elements in their aminomethyl compounds? ORGANOMETALLICS 18 (17): 3437-3444 AUG 16 1999

Bock CW, Katz AK, Markham GD, et al. Manganese as a replacement for magnesium and zinc: Functional comparison of the divalent ions J AM CHEM SOC 121 (32): 7360-7372 AUG 18 1999

Fabian J, Rosquete GA, Montero-Cabrera LA Single configuration interaction study on conjugated betainic chromophores based on DFT optimized geometries J MOL STRUC-THEOCHEM 469: 163-176 SEP 1 1999

Gonzalez L, Mo O, Yanez M Density functional theory study on ethanol dimers and cyclic ethanol trimers J CHEM PHYS 111 (9): 3855-3861 SEP 1 1999

Tretiak S, Chernyak V, Mukamel S Electronic screening in second order optical polarizabilities of elongated donor/acceptor polyenes CHEM PHYS 245 (1-3): 145-163 JUL 1 1999

Su ZM, Liang WZ, Chen GH Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal CHEM PHYS 247 (2): 185-192 AUG 15 1999

Tajima N, Hashimoto M, Toyama F, et al. A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide PHYS CHEM CHEM PHYS 1 (16): 3823-3830 AUG 15 1999

Lee YC, Curtiss LA, Ratner MA, et al. Computational studies of polyelectrolytes containing zeolitic fragments J PHYS CHEM B 103 (31): 6445-6449 AUG 5 1999

Nakanishi W, Hayashi S Structural study of aryl selenides in solution based on Se-77 NMR chemical shifts: Application of the GIAO magnetic shielding tensor of the Se-77 nucleus J PHYS CHEM A 103 (31): 6074-6081 AUG 5 1999

Rotinov A, Chuchani G, Andres J, et al.

file:///c|/fw/web/bib99.htm (13 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography A combined experimental and theoretical study of the unimolecular elimination kinetics of 2- alkoxypropionic acids in the gas phase CHEM PHYS 246 (1-3): 1-12 JUL 15 1999

Lazzeretti P, Caputo MC, Ferraro MB Thomas-Reiche-Kuhn populations in alkanes CHEM PHYS 246 (1-3): 75-85 JUL 15 1999

Laue KW, Muck-Lichtenfeld C, Haufe G Enantioselective syntheses of 2-amino-4-fluoropent-4-enoic acids. Isosteres of asparagine TETRAHEDRON 55 (34): 10413-10424 AUG 20 1999

Tobisch S, Taube R Density functional (DFT) study of the anti-syn isomerization of the butenyl group in cationic and neutral (butenyl) (butadiene) (monoligand)nickel(II) complexes ORGANOMETALLICS 18 (16): 3045-3060 AUG 2 1999

Rablen PR, Hoffman RW, Hrovat DA, et al. Is hyperconjugation responsible for the "gauche effect" in 1-fluoropropane and other 2-substituted- 1-fluoroethanes? J CHEM SOC PERK T 2 (8): 1719-1726 AUG 1999

Domingo LR, Arno M, Andres J Influence of reactant polarity on the course of the inverse-electron-demand Diels-Alder reaction. A DFT study of regio- and stereoselectivity, presence of Lewis acid catalyst, and inclusion of solvent effects in the reaction between nitroethene and substituted . . . J ORG CHEM 64 (16): 5867-5875 AUG 6 1999

Thamattoor DM, Snoonian JR, Sulzbach HM, et al. Experimental and theoretical investigations of ring-expansion in 1-methylcyclopropylcarbene J ORG CHEM 64 (16): 5886-5895 AUG 6 1999

Novak M, Lin J Correlation of azide/solvent selectivities for nitrenium ions with ab initio hydration energies: Understanding the kinetic lability of nitrenium ions in aqueous solution J ORG CHEM 64 (16): 6032-6040 AUG 6 1999

Fleischer H, Stauf S, Schollmeyer D Experimental investigations and ab initio studies of tellurium(II) dithiolates, Te(SR)(2) INORG CHEM 38 (16): 3725-3729 AUG 9 1999

Rozhenko AB, Schoeller WW, Povolotskii MI Ab initio calculation of NMR shielding in phosphaalkenes X-P = CY2 MAGN RESON CHEM 37 (8): 551-563 AUG 1999

file:///c|/fw/web/bib99.htm (14 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Uhl W, Spies T, Koch R Di(mu-acetato)dialkyldigallium as starting compound for the facile syntheses of digallium derivatives containing bridged or terminally co-ordinated Ga-Ga single bonds J CHEM SOC DALTON (14): 2385-2391 1999

Gutsev GL, Khanna SN, Rao BK, et al. Electronic structure and properties of FeOn and FeOn- clusters J PHYS CHEM A 103 (29): 5812-5822 JUL 22 1999

Deka RC, Vetrivel R, Pal S Application of hard-soft acid-base principle to study Bronsted acid sites in zeolite clusters: a quantum chemical study J PHYS CHEM A 103 (30): 5978-5982 JUL 29 1999

Campomanes P, Suarez D, Sordo TL Theoretical study of the ion-molecule reaction of the vinyl cation with ethane J PHYS CHEM A 103 (30): 5996-6002 JUL 29 1999

Stewart EL, Nevins N, Allinger NL, et al. Molecular mechanics (MM3) calculations on oxygen-containing phosphorus (coordination IV) compounds J ORG CHEM 64 (15): 5350-5360 JUL 23 1999

Frison G, Sevin A, Avarvari N, et al. The CH by N replacement effects on the aromaticity and reactivity of phosphinines J ORG CHEM 64 (15): 5524-5529 JUL 23 1999

Bach RD, Canepa C, Glukhovtsev MN Influence of electrostatic effects on activation barriers in enzymatic reactions: Pyridoxal 5 '- phosphate-dependent decarboxylation of alpha-amino acids J AM CHEM SOC 121 (28): 6542-6555 JUL 21 1999

Hofmann M, Schaefer HF The [C6H10](center dot+) hypersurface: the parent radical cation Diels-Alder reaction J AM CHEM SOC 121 (28): 6719-6729 JUL 21 1999

Cossio FP, Morao I, Jiao HJ, et al. In-plane aromaticity in 1,3-dipolar cycloadditions. solvent effects, selectivity, and nucleus- independent chemical shifts J AM CHEM SOC 121 (28): 6737-6746 JUL 21 1999

Remko M, Van Duijnen PT The gas-phase acidities of substituted dithiosilanoic acids (X-SiSSH, X = H, F, Cl, OH, NH2 and CH3) CHEM PHYS LETT 308 (3-4): 242-248 JUL 23 1999

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Shustov GV, Liu MTH, Houk KN Facile formation of azines from reactions of singlet methylene and dimethylcarbene with precursor diazirines: theoretical explorations CAN J CHEM 77 (5-6): 540-549 MAY-JUN 1999

Riedmiller F, Jockisch A, Schmidbaur H Studies of silylfurans, furylsilanes, and silylthiophenes: Structure of 2,5-disilylthiophene ORGANOMETALLICS 18 (15): 2760-2765 JUL 19 1999

Park YS, Lee BS, Lee I Density functional theory studies of hetero-Diels-Alder reactions NEW J CHEM 23 (7): 707-715 JUL 1999

Krogh-Jespersen K, Yan SQ, Moss RA Ab initio electronic structure calculations on chlorocarbene-ethylene and chlorocarbene-benzene complexes J AM CHEM SOC 121 (26): 6269-6274 JUL 7 1999

Masamura M, Ikuta S Ab initio molecular orbital study on structures and energetics of CH3O-(H2O)(n) and CH3S- (H2O)(n) in gas phase J COMPUT CHEM 20 (11): 1138-1144 AUG 1999

Weinhold F Chemical bonding as a superposition phenomenon J CHEM EDUC 76 (8): 1141-1146 AUG 1999

Reetz MT, Bohres E, Goddard R, et al. Synthesis, solid-state structure, and electronic nature of a phosphinine-stabilized triangulo palladium cluster CHEM-EUR J 5 (7): 2101-2108 JUL 1999

Boehme C, Frenking G The nature of the gallium-iron bond in [Ar*GaFe(CO)(4)] CHEM-EUR J 5 (7): 2184-2190 JUL 1999

Lin HM, Sheu HS, Wang CC, et al. Structural and electron density studies on a chromium(IV)-oxo complex [Cr-IV(O)(TMP)] J CHIN CHEM SOC-TAIP 46 (3): 487-493 JUN 1999

Kim CK, Lee IY, Kim CK, et al. Theoretical studies on the iminium ion-forming reaction J PHYS ORG CHEM 12 (6): 479-485 JUN 1999

file:///c|/fw/web/bib99.htm (16 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Llano J, Eriksson LA Mechanism of hydroxyl radical addition to imidazole and subsequent water elimination J PHYS CHEM B 103 (26): 5598-5607 JUL 1 1999

Stolov AA, Herrebout WA, Van der Veken BJ Solvent-induced frequency shifts as a probe for studying very weak molecular complexes: Evidence for van der Waals complex formation between COF2 and N-2 in cryogenic solutions J PHYS CHEM A 103 (27): 5291-5300 JUL 8 1999

Muller JFK, Batra R An ab initio study on dilithiosulfoximines J ORGANOMET CHEM 584 (1): 27-32 JUL 10 1999

Huang HY, Padin J, Yang RT Comparison of pi-complexations of ethylene and carbon monoxide with Cu+ and Ag+ IND ENG CHEM RES 38 (7): 2720-2725 JUL 1999

Myshakin EM, Butin KP Electron density distribution in molecules of 4-aryl-substituted [2.2]paracyclophanes and regioselectivity of their complexation with Cr(CO)(3) RUSS CHEM B+ 48 (3): 438-441 MAR 1999

Mo YR, Zhang YQ, Gao JL A simple electrostatic model for trisilylamine: Theoretical examinations of the n ->sigma* negative hyperconjugation, p pi -> d pi bonding, and stereoelectronic interaction J AM CHEM SOC 121 (24): 5737-5742 JUN 23 1999

Vyboishchikov SF, Frenking G The Lewis basicity of nitrido complexes. Theoretical investigation of the structure and bonding of Cl-2 (PH3)(3)ReN-X (X = BH3, BCl3, BBr3, AlH3, AlCl3, AlBr3, GaH3, CaCl3, GaBr3, O, S, Se, Te) THEOR CHEM ACC 102 (1-6): 300-308 JUN 1999

Ermilov AY, Nemukhin AV, Kovba VM Characterization of structures and spectra of holmium complexes formed in the CO and N-2 matrices MENDELEEV COMMUN (3): 88-90 MAY 1999

Ilich P, Hille R Mechanism of formamide hydroxylation catalyzed by a molybdenum-dithiolene complex: A model for xanthine oxidase reactivity J PHYS CHEM B 103 (25): 5406-5412 JUN 24 1999

Au CT, Ng CF, Liao MS Methane dissociation and syngas formation on Ru, Os, Rh, Ir, Pd, Pt, Cu, Ag, and Au: A

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Schoeller WW, Sundermann A, Reiher M, et al. On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidation states EUR J INORG CHEM (7): 1155-1159 JUL 1999

Weber L, Schnieder M, Stammler HG, et al. Synthesis, structure and reactivity of 3,4-dihydro-2H-1,2,4,3-triazaboroles EUR J INORG CHEM (7): 1193-1198 JUL 1999

Lopez X, Dejaegere A, Karplus M Mechanism of alkaline hydrolysis of cyclic and acyclic sulfates: An ab initio study with solvation correction J AM CHEM SOC 121 (23): 5548-5558 JUN 16 1999

Bedell BL, Goldfarb L, Mysak ER, et al. Matrix isolation infrared and ab initio study of the 1 : 1 complexes of bromocyclopropane with NH3 and (CH3)(3)N: Evidence for a novel C-H center dot center dot center dot N hydrogen bond J PHYS CHEM A 103 (23): 4572-4579 JUN 10 1999

Zhang YF, Wu LM, Li JQ, et al. An ab initio study on the chemical bond and reactivity of molybdenum-sulfur clusters with a Mo2OnS4-n (n=1-3) core J CLUST SCI 10 (3): 459-473 SEP 1999

Purser GH Lewis structures are models for predicting molecular structure, not electronic structure J CHEM EDUC 76 (7): 1013-1018 JUL 1999

Sabolovic J, Liedl KR Why are copper(II) amino acid complexes not planar in their crystal structures? An ab initio and molecular mechanics study INORG CHEM 38 (12): 2764-2774 JUN 14 1999

Shen AY, Li HF, Lu SI Cytotoxicity studies of 2-hydroxymethyl-1-naphthol diacetate on K+ currents in neoplastic plasma cells DRUG DEVELOP RES 47 (1): 1-8 MAY 1999

Mo YR, Lin MH, Wu W, et al. Orbital deletion procedure and its applications SCI CHINA SER B 42 (3): 253-260 JUN 1999

file:///c|/fw/web/bib99.htm (18 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Joubert L, Picard G, Silvi B, et al. Topological analysis of the electron localization function: A help for understanding the complex structure of cryolitic melts J ELECTROCHEM SOC 146 (6): 2180-2183 JUN 1999

Glaser R Ab initio quantum-mechanical study of the stability of cyclic alpha-acetoxy-N-nitrosamines: Amine N -> NO dative bonding in alpha-hydroxy-N-nitrosamines versus N -> carbocation dative bonding in N-nitrosiminium ions J AM CHEM SOC 121 (22): 5170-5175 JUN 9 1999

Gerbaux P, Flammang R, Pedersen CT, et al. Characterization of new sulfide ions (C2S3 center dot+) from ethenedithione by ion-molecule reactions J PHYS CHEM A 103 (19): 3666-3671 MAY 13 1999

Rappoport Z, Kobayashi S, Stanger A, et al. Crystal structure of 1,2-diphenyl-5,7-di-tert-butylspiro[2.5]octa-1,4,7-trien-6-one, a possible model for diphenylvinylidenephenonium ions J ORG CHEM 64 (12): 4370-4375 JUN 11 1999

Masamura M Ab initio study of the structure of CH3COO- in aqueous solution J MOL STRUC-THEOCHEM 466: 85-93 JUN 25 1999

Chen ZD, Cai T, Bian J, et al. Density functional theory study on the relative stability and equivalence of ligand replacement in rhenium polyhydride compounds [ReHx(PR3)(y)](n-) (x=9, y=0, n=2; x=7,5,3, y=2,3,4, n=0) J MOL STRUC-THEOCHEM 466: 187-196 JUN 25 1999

Harder S Can C-H center dot center dot center dot C(pi) bonding be classified as hydrogen bonding? A systematic investigation of C-H center dot center dot center dot C (pi) bonding to cyclopentadienyl anions CHEM-EUR J 5 (6): 1852-1861 JUN 1999

Pejov L, Trpkovska M, Soptrajanov B Tetrafluoroberrylate(2-) ions as hydrogen-bond proton acceptors: Quantum chemical considerations SPECTROSC LETT 32 (3): 361-369 1999

Beyer M, Savchenko EV, Niedner-Schatteburg G, et al. Trihydrogen cation solvated by rare gas atoms: Rg(n)H(3)(+) J CHEM PHYS 110 (24): 11950-11957 JUN 22 1999

file:///c|/fw/web/bib99.htm (19 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography De Gioia L, Fantucci P, Guigliarelli B, et al. Ni-Fe hydrogenases: A density functional theory study of active site models INORG CHEM 38 (11): 2658-2662 MAY 31 1999

Braunweiler C, Bethke S, Rominger F, et al. Synthesis and properties of 7,7,12,1 2-tetramethyl-1,4-dioxacyclotetradecane-8,9,10,11-tetrone EUR J ORG CHEM (6): 1303-1310 JUN 1999

Schoeller WW, Friedrich O, Sundermann A, et al. Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me) ORGANOMETALLICS 18 (11): 2099-2106 MAY 24 1999

Madl A, Spange S, Waldbach T, et al. Mechanistic aspects of the cationic polymerization of vinylformamide MACROMOL CHEM PHYSIC 200 (6): 1495-1505 JUN 1999

Suarez D, Menendez JA, Fuente E, et al. Contribution of pyrone-type structures to carbon basicity: An ab initio study LANGMUIR 15 (11): 3897-3904 MAY 25 1999

Bolton K, Bosio SBM, Hase WL, et al. Comparison of explicit and united atom models for alkane chains physisorbed on alpha-Al2O3 (0001) J PHYS CHEM B 103 (19): 3885-3895 MAY 13 1999

Domingo LR, Picher MT, Safont VS, et al. Theoretical study of the mechanisms for the alkoxyacetic acids decomposition J PHYS CHEM A 103 (20): 3935-3943 MAY 20 1999

Arulmozhiraja S, Fujii T, Tokiwa H InOH: A quantum chemical study J PHYS CHEM A 103 (20): 4085-4088 MAY 20 1999

Wheeler DE, Rodriguez JH, McCusker JK Density functional theory analysis of electronic structure variations across the orthoquinone/semiquinone/catechol redox series J PHYS CHEM A 103 (20): 4101-4112 MAY 20 1999

Citra A, Andrews L Reactions of laser-ablated iridium atoms with O-2. Infrared spectra and DFT calculations for iridium dioxide and peroxo iridium(VI) dioxide in solid argon J PHYS CHEM A 103 (21): 4182-4190 MAY 27 1999

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file:///c|/fw/web/bib99.htm (20 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Four-electron three-center bonding: One-electron and concerted two-electron delocalizations into bonding and antibonding molecular orbitals J PHYS CHEM A 103 (21): 4293-4297 MAY 27 1999

Domingo LR Theoretical study of the 1,3-dipolar cycloaddition reactions of azomethine ylides. A DFT study of reaction between trifluoromethyl thiomethyl azomethine ylide and acronitrile J ORG CHEM 64 (11): 3922-3929 MAY 28 1999

Kobayashi K, Deguchi N, Takahashi O, et al. Nucleophilic addition of telluroxides to a cationic ditelluroxane: Oligotelluroxanes ANGEW CHEM INT EDIT 38 (11): 1638-1640 1999

Garcia A, Elorza JM, Ugalde JM Density functional studies of the pseudo-pi.A sigma charge-transfer complex between cyclopropane and chlorine monofluoride PHYS CHEM CHEM PHYS 1 (9): 2203-2207 MAY 1 1999

Heidrich D The transition state of electrophilic aromatic substitution in the gas phase PHYS CHEM CHEM PHYS 1 (9): 2209-2211 MAY 1 1999

Beyer M, Lammers A, Savchenko EV, et al. Proton solvated by noble-gas atoms: simplest case of a solvated ion PHYS CHEM CHEM PHYS 1 (9): 2213-2221 MAY 1 1999

Kless A, Nendel M, Wilsey S, et al. Origin of the preference for the orbital symmetry forbidden stereochemistry of the 1,5-sigmatropic shift of substituted norcaradienes J AM CHEM SOC 121 (18): 4524-4525 MAY 12 1999

Casteel WJ, Dixon DA, LeBlond N, et al. Lewis acid behavior of ReO2F3: Synthesis of (ReO2F3)(infinity), ReO2F4-, Re2O4F7-, Re3O6F10- and ReO2F3(CH3CN) and study by NMR spectroscopy, Raman spectroscopy, and density functional theory calculations; and X-ray structures of [Li][ReO2F4], [K][Re2O4F7], . . . INORG CHEM 38 (10): 2340-2358 MAY 17 1999

Dannenberg JJ Using perturbation and frontier molecular orbital theory to predict diastereofacial selectivity CHEM REV 99 (5): 1225-1241 MAY 1999

Tomoda S The exterior frontier orbital extension model CHEM REV 99 (5): 1243-1263 MAY 1999

file:///c|/fw/web/bib99.htm (21 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Gutsev GL, Khanna SN, Rao BK, et al. FeO4: A unique example of a closed-shell cluster mimicking a superhalogen PHYS REV A 59 (5): 3681-3684 MAY 1999

Gerard H, Clot E, Eisenstein O 18-electron Os(X)(CHR)(Cl)(CO)L-2 (X = H, Cl): not octahedral and metastable? NEW J CHEM 23 (5): 495-498 MAY 1999

Aguilar-Martinez M, Cuevas G, Jimenez-Estrada M, et al. An experimental and theoretical study of the substituent effects on the redox properties of 2-[(R- phenyl)amine]-1,4-naphthalenediones in acetonitrile J ORG CHEM 64 (10): 3684-3694 MAY 14 1999

Lievens P, Thoen P, Bouckaert S, et al. Ionization potentials of LinO (2 <= n <= 70) clusters: Experiment and theory J CHEM PHYS 110 (21): 10316-10329 JUN 1 1999

Falzewski S, Terstegen F, Buss V Structure and dynamics of helically twisted cyanine dyes CHEM PHYS 243 (1-2): 179-188 MAY 1 1999

Sperling D, Reissig HU, Fabian J [1,3]-sigmatropic rearrangements of divinylcyclopropane derivatives and hetero analogs in competition with Cope-type rearrangements - A DFT study EUR J ORG CHEM (5): 1107-1114 MAY 1999

Mori S, Nakamura E Density functional studies on conjugate addition of (Me2CuLi)(2) to cyclohexenone: Stereoselectivity and rate-determining step CHEM-EUR J 5 (5): 1534-1543 MAY 1999

Bianchini R, Chiappe C, Lo Moro G, et al. Spectroscopic and theoretical investigations of electrophilic bromination reactions of alkynes: The first evidence for pi complexes as reaction intermediates CHEM-EUR J 5 (5): 1570-1580 MAY 1999

Mo Y, Peyerimhoff SD Theoretical analysis of the internal rotation in aminoborane and borylphosphine THEOR CHEM ACC 101 (5): 311-318 APR 1999

Levy JB A quantum chemical and electrostatic study of alkyl and substituted benzenonium cations and related molecules: The effect of atomic charge distribution on carbocation energy and geometry STRUCT CHEM 10 (2): 121-127 APR 1999

file:///c|/fw/web/bib99.htm (22 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Xu ZT, Bytheway I, Jia GC, et al. Theoretical studies of the acidity of the dihydrogen complexes trans- [LM(H2PCH2CH2PH2)(2)(eta(2)-H-2)](n+) ORGANOMETALLICS 18 (9): 1761-1766 APR 26 1999

Kornath A, Blecher O, Ludwig R Synthesis and characterization of tetramethylammonium cyanosulfite, (CH3)(4)N+SO2CN- J AM CHEM SOC 121 (16): 4019-4022 APR 28 1999

Su CC, Lin CK, Wu CC, et al. Ab initio study on the keto-enol tautomerism of the alpha-substituted acetaldehydes XH2CCH=O (X = H, BH2, CH3, NH2, OH, F, CN, NC, and Cl): Comparison with the tautomerism in alpha- substituted acetaldimines and acetyl derivatives J PHYS CHEM A 103 (17): 3289-3293 APR 29 1999 van der Vaart A, Merz KM Divide and conquer interaction energy decomposition J PHYS CHEM A 103 (17): 3321-3329 APR 29 1999

Anders E, Opitz A, Wermann K, et al. Preparation and conversion of N-halomethylpyridinium halides. Comparison with related compounds J ORG CHEM 64 (9): 3113-3121 APR 30 1999

Corrales LR Dissociative model of water clusters J CHEM PHYS 110 (18): 9071-9080 MAY 8 1999

Tomoda S, Senju T Origin of pi-facial stereoselectivity in nucleophilic addition. Application of the exterior frontier orbital extension model to substituted bicyclo[2.2.1]heptan-7-ones CHEM LETT (4): 353-354 APR 1999

Huang HY, Padin J, Yang RT Anion and cation effects on olefin adsorption on silver and copper halides: Ab initio effective core potential study of pi-complexation J PHYS CHEM B 103 (16): 3206-3212 APR 22 1999

Beltran A, Andres J, Noury S, et al. Structure and bonding of chlorine oxides and peroxides: ClOx, ClOx- (x = 1-4), and Cl2Ox (x = 1- 8) J PHYS CHEM A 103 (16): 3078-3088 APR 22 1999

Kovacs A, Macsari I, Hargittai I Intramolecular hydrogen bonding in fluorophenol derivatives: 2-fluorophenol, 2,6-difluorophenol,

file:///c|/fw/web/bib99.htm (23 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography and 2,3,5,6-tetrafluorohydroquinone J PHYS CHEM A 103 (16): 3110-3114 APR 22 1999

Yeh TS, Su TM Conformational analysis of the molecular complexes of sodium with methanol and 1,2-ethanediol: Photoionization and ab initio molecular orbital studies J PHYS CHEM A 103 (16): 3115-3122 APR 22 1999

Ago H, Kato M, Yahara K, et al. Ab initio study on interaction and stability of lithium-doped amorphous carbons J ELECTROCHEM SOC 146 (4): 1262-1269 APR 1999

Dobado JA, Martinez-Garcia H, Molina JM, et al. Chemical bonding in hypervalent molecules revised. 2. Application of the atoms in molecules theory to Y(2)XZ and Y(2)XZ(2) (Y = H, F, CH3; X = O, S, Se; Z = O, S) compounds J AM CHEM SOC 121 (13): 3156-3164 APR 7 1999

Roy RK, Pal S, Hirao K On non-negativity of Fukui function indices J CHEM PHYS 110 (17): 8236-8245 MAY 1 1999

Tarakeshwar P, Kim KS, Brutschy B Fluorobenzene center dot center dot center dot water and difluorobenzene center dot center dot center dot water systems: An ab initio investigation J CHEM PHYS 110 (17): 8501-8512 MAY 1 1999

Moc J On the kinetic stability of the SH3X species with X = F, Cl INT J QUANTUM CHEM 73 (1): 37-43 MAY 15 1999

De Gioia L, Fantucci P, Guigliarelli B, et al. Ab initio investigation of the structural and electronic differences between active-site models of [NiFe] and [NiFeSe] hydrogenases INT J QUANTUM CHEM 73 (2): 187-195 MAY 20 1999

Hoffman BC, Schaefer HF Mg+NO and Mg+ON: potentially important ionospheric species INT J MASS SPECTROM 187: 961-975 Sp. Iss. SI APR 29 1999

Lehnert N, Tuczek F The reduction pathway of end-on coordinated dinitrogen. II. Electronic structure and reactivity of Mo/W-N-2, -NNH, and -NNH2 complexes INORG CHEM 38 (8): 1671-1682 APR 19 1999

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file:///c|/fw/web/bib99.htm (24 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Origin of pi-facial stereoselection in nucleophilic additions of adamantanones. A new interpretation based on the exterior frontier orbital extension model TETRAHEDRON 55 (17): 5303-5318 APR 23 1999

Olah GA, Prakash GKS, Rasul G Helionitronium trication (NO2He3+) and helionitrosonium trication (HeNO3+) P NATL ACAD SCI USA 96 (7): 3494-3495 MAR 30 1999

Fabian J, Mloston G Quantum chemical calculations on S-centered 1,3-dipoles. 1. Molecular and electronic structures of thiocarbonyl S-imides POL J CHEM 73 (4): 669-681 APR 1999

Tomoda S, Senju T Origin of pi-facial stereoselectivity of nucleophilic addition to carbonyl compounds. Application of the exterior frontier orbital extension model to cyclohexanones with polar substituent TETRAHEDRON 55 (13): 3871-3882 MAR 26 1999

Freeman F, Phornvoranunt A, Hehre WJ Molecular orbital study of the conformational energies (-Delta G degrees or A values) of 2- alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes) J PHYS ORG CHEM 12 (3): 176-186 MAR 1999

Lee I, Kim CK, Kim CK Intrinsic barriers for imbalanced versus balanced transition structures J PHYS ORG CHEM 12 (3): 255-258 MAR 1999

Lawson DB, DeKock RL Geometry and electronic structure of titanacycloalkenes J PHYS CHEM A 103 (11): 1627-1633 MAR 18 1999

Henchman RH, Essex JW Generation of OPLS-like charges from molecular electrostatic potential using restraints J COMPUT CHEM 20 (5): 483-498 APR 15 1999

Becker G, Golla W, Grobe J, et al. Element-element bonds. IX. Structures of tetrakis(trifluoromethyl)diphosphane and -diarsane: Experimental and theoretical investigations INORG CHEM 38 (6): 1099-1107 MAR 22 1999

Ulvenlund S, Rosdahl J, Fischer A, et al. Hard acid and soft base stabilisation of di- and trimercury cations in benzene solution - A spectroscopic, X-ray scattering, and quantum chemical study EUR J INORG CHEM (4): 633-642 APR 1999

file:///c|/fw/web/bib99.htm (25 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography Fischer G, Fabian J Tautomers of monothioacetylacetone: A combined ab initio and density functional study Z PHYS CHEM 209: 75-92 Part 1 1999

Alder RW, Carniero TMG, Mowlam RW, et al. Evidence for hydrogen-bond enhanced structural anomeric effects from the protonation of two aminals, 5-methyl-1,5,9-triazabicyclo-[7.3.1]tridecane and 1,4,8,11-tetraazatricyclo[9.3.1.1 (4,8)]hexadecane J CHEM SOC PERK T 2 (3): 589-599 MAR 1999

Lee I, Kim CK, Kim HK, et al. Theoretical studies on cross interactions in the protonation equilibria of diaryl ketones J CHEM SOC PERK T 2 (3): 643-649 MAR 1999

Deubel DV, Frenking G Are there metal oxides that prefer a [2+2] addition over a [3+2] addition to olefins? Theoretical study of the reaction mechanism of LReO3 addition (L = O-, Cl, Cp) to ethylene J AM CHEM SOC 121 (10): 2021-2031 MAR 17 1999

Chesnut DB, Savin A The electron localization function (ELF) description of the PO bond in phosphine oxide J AM CHEM SOC 121 (10): 2335-2336 MAR 17 1999

Arrieta A, Cossio FP, Lecea B Competitive mechanisms and origins of stereocontrol in the [2+2] thermal cycloaddition between imines and keteniminium cations. A complementary entry to 2-azetidinones (beta-lactams) and related compounds J ORG CHEM 64 (6): 1831-1842 MAR 19 1999

Mori S, Nakamura E Theoretical studies on pi-complex formation of organocopper compounds with acetylene. The origin of nucleophilicity of organocuprates J MOL STRUC-THEOCHEM 462: 167-175 APR 2 1999

Mebel AM, Najafian K, Charkin OP, et al. An ab initio study of protonation of B12H122-. Structure and non-rigidity of B12H13- and formation of B12H11- and B24H233- J MOL STRUC-THEOCHEM 462: 187-202 APR 2 1999

Moc J An ab initio QCISD study of the periodic trends in structures and reactivities of the XH5- anions (X = Si, Ge, Sn, Pb) J MOL STRUC-THEOCHEM 462: 249-259 APR 2 1999

Bauer C, Koyasu Y, Nakamura S, et al.

file:///c|/fw/web/bib99.htm (26 of 32) [06/28/2001 9:24:16 PM] NBO Bibliography An ab-initio MO study on metal oxide catalytic surfaces J MOL STRUC-THEOCHEM 462: 391-398 APR 2 1999

Sakaki S, Mizoe N, Musashi Y, et al. Platinum-catalyzed hydrosilylation of ethylene. A theoretical study on the reaction mechanism involving cis-trans isomerization of PtH(SiH3)(PH3)(3) J MOL STRUC-THEOCHEM 462: 533-546 APR 2 1999

Newton MD Control of electron transfer kinetics: Models for medium reorganization and donor-acceptor coupling ADV CHEM PHYS 106: 303-375 1999

Skourtis SS, Beratan DN Theories of structure-function relationships for bridge-mediated electron transfer reactions ADV CHEM PHYS 106: 377-452 1999

Grobe R, Haan SL, Eberly JH A split-domain algorithm for time-dependent multi-electron wave functions COMPUT PHYS COMMUN 117 (3): 200-210 MAR 1999

Nyronen TH, Suontamo R, Pitkanen I Why betaine crystallizes in high local C-s symmetry. An ab initio MO and DFT study of anhydrous betaine and betaine monohydrate THEOR CHEM ACC 101 (1-3): 209-214 FEB 1999

Uddin J, Dapprich S, Frenking G, et al. Nature of the metal-alkene bond in platinum complexes of strained olefins ORGANOMETALLICS 18 (4): 457-465 FEB 15 1999

Petz W, Weller F, Uddin J, et al. Reaction of carbodiphosphorane Ph3P=C=PPh3 with Ni(CO)(4). Experimental and theoretical study of the structures and properties of (CO)(3)NiC(PPh3)(2) and (CO)(2)NiC(PPh3)(2) ORGANOMETALLICS 18 (4): 619-626 FEB 15 1999

Macsari I, Szabo KJ Nature of the interactions between the beta-silyl substituent and allyl moiety in (eta(3)- allyl)palladium complexes. A combined experimental and theoretical study ORGANOMETALLICS 18 (4): 701-708 FEB 15 1999

Fuss M, Siehl HU Dynamics of noncovalent supramolecular complexes. NMR study of the rotational barriers in chiral BINAP palladium(II) and platinum(II) bis(phosphane) complexes that resemble the minimal subunits of chiral polygons and polyhedra ORGANOMETALLICS 18 (4): 758-769 FEB 15 1999

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Adcock W, Lunsmann D, Peralta JE, et al. DFT-GIAO and DFT-NBO studies of the origin of F-19 NMR shielding effects in alkyl fluorides MAGN RESON CHEM 37 (3): 167-172 MAR 1999 de Kowalewski DG, Kowalewski VJ, Peralta LE, et al. <>Intramolecular electric field effect on a (1)J(C,H) NMR spin-spin coupling constant. An experimental and theoretical study MAGN RESON CHEM 37 (3): 227-231 MAR 1999

Cuevas G, Juaristi E, Vela A Density functional calculation of (1)J(C-H) coupling constants in cyclohexane and diheterocyclohexanes. Repercussion of stereoelectronic effects on coupling constants J PHYS CHEM A 103 (7): 932-937 FEB 18 1999

Chung-Phillips A, Chen YY An ab initio study of fructose in the gas phase J PHYS CHEM A 103 (7): 953-964 FEB 18 1999

Badenhoop JK, Weinhold F Natural steric analysis of internal rotation barriers INT J QUANTUM CHEM 72 (4): 269-280 APR 15 1999

Alajarin M, Vidal A, Tovar F, et al. Surpassing torquoelectronic effects in conrotatory ring closures: Origins of stereocontrol in intramolecular ketenimine-imine [2+2] cycloadditions CHEM-EUR J 5 (3): 1106-1117 MAR 1999

Kovacs A, Frenking G Bonding interactions of a molecular pair of tweezers with transition metals. Theoretical study of bis(eta(2)-alkyne) complexes of copper(I), silver(I), and gold(I) ORGANOMETALLICS 18 (5): 887-894 MAR 1 1999

Niecke E, Nieger M, Schmidt O, et al. Spectroscopic and structural characterization of a phosphavinylidene carbenoid, Mes*- P=C(Cl){Li(DME)(2)}: Stabilization of a carbenanionic center by a cisoid lone pair interaction J AM CHEM SOC 121 (3): 519-522 JAN 27 1999

Tarakeshwar P, Lee SJ, Lee JY, et al. Ab initio study of benzene-BX3 (X = H, F, Cl) interactions J PHYS CHEM B 103 (1): 184-191 JAN 7 1999

Li GM, Niu SQ, Segi M, et al. [4+2] dimerization and cycloaddition reactions of alpha,beta-unsaturated selenoaldehydes and selenoketones

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Yamakawa M, Noyori R Asymmetric addition of dimethylzinc to benzaldehyde catalyzed by (2S)-3-exo- (dimethylamino)isobornenol. A theoretical study on the origin of enantioselection ORGANOMETALLICS 18 (2): 128-133 JAN 18 1999

Beyer M, Williams ER, Bondybey VE Unimolecular reactions of dihydrated alkaline earth metal dications M2+(H2O)(2), M = Be, Mg, Ca, Sr, and Ba: Salt-bridge mechanism in the proton-transfer reaction M2+(H2O)(2)-> MOH++H3O+ J AM CHEM SOC 121 (7): 1565-1573 FEB 24 1999

Wrackmeyer B, Schanz HJ, Hofmann M, et al. The structures of a tetracarba-nido-octaborane(8) and a novel spiro derivative of a 2,3,5-tricarba- nido-hexaborane(7) EUR J INORG CHEM (3): 533-537 MAR 1999

Helgaker T, Jaszunski M, Ruud K Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants CHEM REV 99 (1): 293-352 JAN 1999

Fau S, Frenking G Theoretical investigation of the weakly bonded donor-acceptor complexes X3B-H-2, X3B-C2H4, and X3B-C2H2 (X = H, F, Cl) MOL PHYS 96 (4): 519-527 FEB 20 1999

Dargel TK, Hertwig RH, Koch W How do coinage metal ions bind to benzene? MOL PHYS 96 (4): 583-591 FEB 20 1999

Ohshimo K, Tsunoyama H, Yamakita HY, et al. Photoionization and density functional study of clusters of alkali metal atoms solvated with acetonitrile molecules, M(CH3CN)n (M = Li and Na) CHEM PHYS LETT 301 (3-4): 356-364 FEB 26 1999

Sushko PV, Shluger AL Electronic structure of excited states at low-coordinated surface sites of MgO SURF SCI 421 (3): L157-L165 FEB 11 1999

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Wu LM, Zhang YF, Hu JM, et al. An ab initio study on the vibrational and electronic spectra of the molybdenum-sulfur clusters with Mo2OnS4-n (n=0-4) core J MOL STRUC-THEOCHEM 460 (1-3): 27-35 FEB 26 1999

Pichierri F, Sarai A Properties of phosphorothioate DNA analogs. An ab initio study of prototype model linkages derived from dimethyl-phosphate anion J MOL STRUC-THEOCHEM 460 (1-3): 103-116 FEB 26 1999

Rico JF, Lopez R, Ramirez G Analysis of the molecular density J CHEM PHYS 110 (9): 4213-4220 MAR 1 1999

Goodman L, Gu HB, Pophristic V Flexing analysis of ethane internal rotation energetics J CHEM PHYS 110 (9): 4268-4275 MAR 1 1999

Shurki A, Hiberty PC, Shaik S Charge-shift bonding in group IVB halides: A valence bond study of MH3-Cl (M = C, Si, Ge, Sn, Pb) molecules J AM CHEM SOC 121 (4): 822-834 FEB 3 1999

Salzner U, Kiziltepe T Theoretical analysis of substituent effects on building blocks of conducting polymers: 3,4 '- substituted bithiophenes J ORG CHEM 64 (3): 764-769 FEB 5 1999

Markham GD, Bock CL, Trachtman M, et al. Intramolecular non-bonded interactions between oxygen and group VIA elements. An ab initio molecular orbital and density functional theory investigation of the structures of HX-CH2-CHO (X = S, Se and Te) J MOL STRUC-THEOCHEM 459 (1-3): 187-199 FEB 8 1999

Pfletschinger A, Dargel TK, Bats JW, et al. Structural and energetical characterization of reactive intermediates derived from toluene-

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Shluger AL, Sushko PV, Kantorovich LN Spectroscopy of low-coordinated surface sites: Theoretical study of MgO PHYS REV B 59 (3): 2417-2430 JAN 15 1999

Alikhani ME Structural, vibrational, and bonding analysis of M-2-SiO (M = Li or Ag) using density functional theory INT J QUANTUM CHEM 71 (6): 499-503 FEB 20 1999

Bera JK, Nethaji M, Samuelson AG Anion-controlled nuclearity and metal-metal distances in copper(I)-dppm complexes (dppm = bis(diphenylphosphino)methane) INORG CHEM 38 (2): 218-228 JAN 25 1999

McKee ML Ab initio study of BnHn and B-n(NH2)(n) (n=3-6) species. A comparison of classical and nonclassical structures INORG CHEM 38 (2): 321-330 JAN 25 1999

Komatsu H, Iwaoka M, Tomoda S Intramolecular non-bonded interaction between selenium and oxygen as revealed by O-17 and Se- 77 NMR spectroscopy and natural bond orbital analysis CHEM COMMUN (2): 205-206 JAN 21 1999

Peralta JE, Contreras RH, Taurian OE, et al. Methyl beta-substituent effect on NMR O-17 chemical shifts in two-coordinated oxygen atoms: DFT GIAO and NBO and experimental studies MAGN RESON CHEM 37 (1): 31-35 JAN 1999

Audergon C, Iyer KR, Jones JP, et al. Experimental and theoretical study of the effect of active-site constrained substrate motion on the magnitude of the observed intramolecular isotope effect for the P450 101 catalyzed benzylic hydroxylation of isomeric xylenes and 4,4 '-dimethylbiphenyl J AM CHEM SOC 121 (1): 41-47 JAN 13 1999

Gresh N, Parisel O, Giessner-Prettre C Electronic distribution influence on molecular mechanics results J MOL STRUC-THEOCHEM 458 (1-2): 27-39 Sp. Iss. SI JAN 11 1999

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Schoeller WW, Sundermann A, Reiher M Bonding properties of amidinate complexes of the group 14 elements silicon, germanium, tin, and lead in their divalent and tetravalent oxidation states INORG CHEM 38 (1): 29-37 JAN 11 1999

Hubler K, Schwerdtfeger P Theoretical studies of NMR chemical shifts and vibrational frequencies in lambda(3)- phosphaalkynes P C-R INORG CHEM 38 (1): 157-164 JAN 11 1999

Hertwig RH, Koch W A theoretician's view of the C-F bond activation mediated by the lanthanide cations Ce+ and Ho+ CHEM-EUR J 5 (1): 312-319 JAN 1999

Bagno A, Comuzzi C Deprotonation of amides and polyfunctional imides probed by heteronuclear NMR and quantum chemical calculations EUR J ORG CHEM (1): 287-295 JAN 1999

Chermette H Chemical reactivity indexes in density functional theory J COMPUT CHEM 20 (1): 129-154 JAN 15 1999

Rayon VM, Sordo JA Cyclopropane center dot center dot center dot sulfur dioxide and ethylene center dot center dot center dot sulfur dioxide van der Waals complexes: A theoretical study J CHEM PHYS 110 (1): 377-384 JAN 1 1999

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