NBO 2008 (Jan-Dec) - 910 references Compiled by Emily Wixson; Updated by Ariel Neff 4/16/13 Adalsteinsson, H.; Debusschere, B. J.; Long, K. R.; Najm, H. N. Components for atomistic-to-continuum multiscale modeling of flow in micro- and nanofluidic systems Scientific Programming, (16): 297-313 2008. Adcock, W.; Trout, N. A. Diastereofacial selectivity in some 4-substituted (X) 2-adamantyl derivatives: electronic versus steric effects Journal of Physical Organic Chemistry, (21): 68-72 2008. Agapito, F.; Nunes, P. A.; Costa Cabral, B. J.; Borges dos Santos, R. A.; Martinho Simoes, J. A. Energetic differences between the five- and six-membered ring hydrocarbons: Strain energies in the parent and radical molecules Journal of Organic Chemistry, (73): 6213-6223 2008. Aguilar-Castro, L.; Tlahuextl, M.; Mendoza-Huizar, L. H.; Tapia-Benavides, A. R.; Tlahuext, H. Hydrogen bond studies in substituted N-(2-hydroxyphenyl)-2-[(4- methylbenzenesulfonyl)amino]acetamides Arkivoc: 210-226 2008. Alajarin, M.; Cabrera, J.; Pastor, A.; Sanchez-Andrada, P.; Bautista, D. Polar hetero-Diels-alder reactions of 4-alkenylthiazoles with 1,2,4-triazoline-3,5-diones: An experimental and computational study Journal of Organic Chemistry, (73): 963-973 2008. Albertin, G.; Antoniutti, S.; Baldan, D.; Castro, J.; Garcia-Fontan, S. Preparation of benzyl azide complexes of iridium(III) Inorganic Chemistry, (47): 742-748 2008. Alcoba, D. R.; Ona, O. Determination of energies and electronic densities of functional groups according to partitionings in the physical space Journal of Physical Chemistry A, (112): 10023-10028 2008. Alia, J. D.; Vlaisavljevich, B. Prediction of molecular properties including symmetry from quantum-based molecular structural formulas, VIF Journal of Physical Chemistry A, (112): 9784-9795 2008. Alizadeh, M. H.; Eshtiagh-Hosseini, H.; Mirzaei, M.; Salimi, A. R.; Razavi, H. Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic-inorganic hybrid material Structural Chemistry, (19): 155-164 2008. Alkorta, I.; Blanco, F.; Eiguero, J. Molecular complexes of pentazolo[1,2-a]pentazole, N-8 Journal of Physical Chemistry A, (112): 1817-1822 2008. Alkorta, I.; Blanco, F.; Elguero, J. pi-systems as simultaneous hydride and hydrogen bond acceptors Journal of Physical Chemistry A, (112): 6753-6759 2008. Alkorta, I.; Blanco, F.; Solimannejad, M.; Elguero, J. Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases Journal of Physical Chemistry A, (112): 10856-10863 2008. Alkorta, I.; Elguero, J.; Grabowski, S. J. How to determine whether intramolecular H center dot center dot center dot H interactions can be classified as dihydrogen bonds Journal of Physical Chemistry A, (112): 2721-2727 2008. Alkorta, I.; Elguero, J.; Solimannejad, M. Dihydrogen bond cooperativity in (HCCBeH)(n) clusters Journal of Chemical Physics, (129) 2008. Alkorta, M.; Blanco, F.; Solimannejad, M.; Eiguero, J. Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases Journal of Physical Chemistry A, (112): 10856-10863 2008. Alkorta, M.; Elguero, J.; Grabowski, S. J. How to determine whether intramolecular H center dot center dot center dot H interactions can be classified as dihydrogen bonds Journal of Physical Chemistry A, (112): 2721-2727 2008. Altamura, M.; Dapporto, P.; Guidi, A.; Harmat, N. J. S.; Jierry, L.; Libralesso, E.; Paoli, P.; Rossi, P. Investigation on the flexibility of chiral tricyclic derivatives New Journal of Chemistry, (32): 1617-1627 2008. Anane, H.; El Houssame, S.; El Guerraze, A.; Guermoune, A.; Boutalib, A.; Jarid, A.; Nebot-Gil, I.; Tomas, F. A G2(MP2) theoretical study of substituent effects on H3BNHnCl3-n (n=3-0) donor-acceptor complexes Central European Journal of Chemistry, (6): 400-403 2008. Andruniow, T.; Jaworska, M.; Lodowski, P.; Zgierski, M. Z.; Dreos, R.; Randaccio, L.; Kozlowski, P. M. Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin Journal of Chemical Physics, (129) 2008. Anizelli, P. R.; Vilcachagua, J. D.; Cunha Neto, A.; Tormena, C. F. Stereoelectronic interaction and their effects on conformational preference for 2-substituted methylenecyclohexane: An experimental and theoretical investigation Journal of Physical Chemistry A, (112): 8785-8789 2008. Antonczak, S. Electronic description of four flavonoids revisited by DFT method Journal of Molecular Structure-Theochem, (856): 38-45 2008. Aragoni, M. C.; Arca, M.; Devillanova, F. A.; Hursthouse, M. B.; Huth, S. L.; Isaia, F.; Lippolis, V.; Mancini, A.; Verani, G. Reactions of Halogens/Interhalogens with polypyridyl substrates: The case of 2,4,6-tris(2- pyridyl)-1,3,5-triazine European Journal of Inorganic Chemistry: 3921-3928 2008. Aragoni, M. C.; Arca, M.; Devillanova, F. A.; Isaia, F.; Lippolis, V. Polyiodides and polytellurides: Analogies and differences Phosphorus Sulfur and Silicon and the Related Elements, (183): 1036-1045 2008. Arciniegas, M.; Pena, J.; Manero, J. M.; Paniagua, J. C.; Gil, F. J. Quantum parameters for guiding the design of Ti alloys with shape memory and/or low elastic modulus Philosophical Magazine, (88): 2529-2548 2008. Aronica, C.; Chumakov, Y.; Jeanneau, E.; Luneau, D.; Neugebauer, P.; Barra, A. L.; Gillon, B.; Goujon, A.; Cousson, A.; Tercero, J.; Ruiz, E. Structure, Magnetic Properties, Polarized Neutron Diffraction, and Theoretical Study of a Copper(II) Cubane Chemistry-a European Journal, (14): 9540-9548 2008. Auer, B. M.; Skinner, J. L. Vibrational sum-frequency spectroscopy of the liquid/vapor interface for dilute HOD in D2O Journal of Chemical Physics, (129) 2008. Autschbach, J.; Zheng, S. H. Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs Magnetic Resonance in Chemistry, (46): S45-S55 2008. Autschbacha, J. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin- free localized molecular orbitals Journal of Chemical Physics, (128) 2008. Ayotte, P.; Plessis, S.; Marchand, P. Trapping proton transfer intermediates in the disordered hydrogen-bonded network of cryogenic hydrofluoric acid solutions Physical Chemistry Chemical Physics, (10): 4785-4792 2008. Azam, K. A.; Bennett, D. W. Double carbon-hydrogen activation of 2-vinylpyridine: Synthesis of tri- and pentanuclear clusters containing the mu-NC5H4CH=C ligand Organometallics, (27): 5163-5166 2008. Azizoglu, A.; Balci, M.; Mieusset, J. L.; Brinker, U. H. Substituent Effects on the Ring-Opening Mechanism of Lithium Bromocyclopropylidenoids to Allenes Journal of Organic Chemistry, (73): 8182-8188 2008. Bach, R. D.; Dmitrenko, O.; Thorpe, C. Mechanism of thiolate-disulfide interchange reactions in biochemistry Journal of Organic Chemistry, (73): 12-21 2008. Bachmann, C.; Frapper, G. Cl/F-exchange reaction in COCl2/SbF5 system: A theoretical investigation Chemical Physics Letters, (457): 292-297 2008. Balcells, D.; Nova, A.; Clot, E.; Gnanamgari, D.; Crabtree, R. H.; Eisenstein, O. Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study Organometallics, (27): 2529-2535 2008. Balcells, D.; Raynaud, C.; Crabtree, R. H.; Eisenstein, O. A Rational Basis for the Axial Ligand Effect in C-H Oxidation by [MnO(porphyrin)(X)](+) (X = H2O, OH-, O2-) from a DFT Study Inorganic Chemistry, (47): 10090-10099 2008. Balta, B.; Ozturk, C.; Aviyente, V.; Vincent, M. A.; Hillier, I. H. Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline Journal of Organic Chemistry, (73): 4800-4809 2008. Baric, D.; Maksic, Z. B. The Baeyer strain is strongly affected by the nucleus-electron attraction - a comment on the Letter of G. Hohlneicher and L. Packschies [Tetrahedron Lett. 2007, 48, 6429-6433] Tetrahedron Letters, (49): 1428-1431 2008. Barnett, C. B.; Naidoo, K. J. Stereoelectronic and Solvation Effects Determine Hydroxymethyl Conformational Preferences in Monosaccharides Journal of Physical Chemistry B, (112): 15450-15459 2008. Barone, C. R.; Cini, R.; Clot, E.; Eisenstein, O.; Maresca, L.; Natile, G.; Tamasi, G. A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinum(II) coordinated terminal olefins Journal of Organometallic Chemistry, (693): 2819-2827 2008. Barros, N.; Eisenstein, O.; Maron, L.; Tilley, T. D. DFT investigation of the catalytic hydromethylation of olefins by scandocenes. 2. Influence of the ansa ligand on propene and isobutene hydromethylation Organometallics, (27): 2252-2257 2008. Baumann, W.; Schulz, A.; Villinger, A. A Blue Homoleptic Bismuth-Nitrogen Cation Angewandte Chemie-International Edition, (47): 9530-9532 2008. Beckmann, J.; Finke, P.; Heitz, S.; Hesse, M. Aryltellurenyl cation [RTe(CR '(2))]+ stabilized by an N-heterocyclic carbene European Journal of Inorganic Chemistry: 1921-1925 2008. Bei, Y.-L.; Zhu, C.-F. Dynamical and thermodynamic studies on the isomerization reaction of cis-halogeno silylene to halogeno silyl(silylene) Acta Chimica Sinica, (66): 810-816 2008. Bei, Y.-L.; Zhu, C.-F.; Liu, Q.-Y.; Qi, G.-B. Addition reaction of pentacoordinated silicon compounds by R3SiX with NR3' Acta Physico-Chimica Sinica, (24): 217-222 2008. Ben Said, R.; Tangour, B.; Barthelat, J.-C. Quantum chemical investigations of intramolecular isomerization in RuH2(CO)(2)(PMe3)(2) Journal of Molecular Structure-Theochem, (857): 115-122 2008.