Understanding glycine conformation through molecular orbitals
作者： Chantal T. Falzon , Feng Wang
DOI: 10.1063/1.2133727
关键词: Natural bond orbital 、 Valence bond theory 、 Computational chemistry 、 Localized molecular orbitals 、 Slater-type orbital 、 Orbital hybridisation 、 Linear combination of atomic orbitals 、 Crystallography 、 Molecular orbital theory 、 Chemistry 、 Molecular orbital 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: The four most stable Cs conformers of glycine have been investigated using a variety quantum-mechanical methods based on Hartree-Fock theory, density-functional theory (B3LYP and statistical average orbital potential), electron propagation (OVGF) treatments. Information obtained from these models were analyzed in coordinate momentum spaces dual space analysis to provide insight orbitals into the bonding mechanisms conformers, which are generated by rotation C–O(H) (II), C–C (III), C–N (IV) bonds global minimum structure (I). Wave functions B3LYP/TZVP model revealed that each produced unique set fingerprint correspond specific group outer valence orbitals, generally a′ symmetry. Orbitals 14a′, 13a′, 12a′, 11a′ identified as for (II) rotation, whereas (III) bond located 16a′ [highest occupied molecular o...
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