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Kekulé‐based Valence Bond Model. I. The Ground‐state Properties of Conjugated 7ü‐Systems
Author(s) -
Li ShuHua,
Ma Jing,
Jiang YuanSheng
Publication year - 2002
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20020201108
Subject(s) - chemistry , conjugated system , valence bond theory , valence (chemistry) , covalent bond , ground state , computational chemistry , molecule , resonance (particle physics) , single bond , chemical physics , atomic physics , polymer , group (periodic table) , organic chemistry , physics , molecular orbital
The Kekulé‐based valence bond (VB) method, in which the VB model is solved using covalent Kekulé structures as basis functions, is justified in the present work. This method is demonstrated to provide satisfactory descriptions for resonance energies and bond lengths of benzenoid hydrocarbons, being in good agreement with SCF‐MO and experimental results. In addition, an alternative way of discussing characters of localized substructures within a polycyclic benzenoid system is suggested based upon such simplified VB calculations. Finally, the symmetries of VB ground states for nonalternant conjugated systems are also illustrated to be obtainable through these calculations, presenting very useful information for understanding the chemical behaviors of some nonalternant conjugated molecules.