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NBO Bibliography Bibliography of NBO Applications, 1999 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.
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