Localized molecular orbital studies of certain compounds with [A_3X_3] six-membered rings

作     者：LI Jun LIU Chun-Wan LU Jia-Xi 

作者机构：Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesState Key Laboratory of Structural ChemistryFuzhouFujian 350002 

出 版 物：《Chinese Journal of Chemistry》 (中国化学(英文版))

年 卷 期：1993年第11卷第6期

页      面：481-489页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：Project supported by the National Natural Science Foundation of China the Foundation of the State Key Laboratory of Structural Chemistry of China 

主　　题：six-membered rings Localized molecular orbital studies of certain compounds with A3X3 

摘      要：The localized molecular orbitals (LMOs) of certain quasi-aromatic organic and inor- ganic molecules with six-membered rings have been calculated by virtue of the ab initio method using STO-3G and 4-31G basis sets as well as the CNDO/2 method. It is shown that there exists extensively-delocalized p-pπ bonding in these quasi-aromatic systems. The localized pictures of the π-type LMOs for the heterocyclic and homocyclic systems from the σ-π localization scheme are discussed. The Generator Orbital approach is utilized to account for the bonding patterns.