| Localized molecular orbital studies of certain compounds with [A_3X_3] six-membered rings |
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| 基金项目： | Project supported by the National Natural Science Foundation of China，the Foundation of the State Key Laboratory of Structural Chemistry of China |
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| 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 methodusing STO-3G and 4-31G basis sets as well as the CNDO/2 method. It is shown that there existsextensively-delocalized p-pπ bonding in these quasi-aromatic systems. The localized pictures ofthe π-type LMOs for the heterocyclic and homocyclic systems from the σ-π localization schemeare discussed. The Generator Orbital approach is utilized to account for the bonding patterns.
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Localized molecular orbital studies of certain compounds with [A3X3] six-membered rings |
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| Authors: | Jun Li Chun-Wan Liu Jia-Xi Lu |
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| Abstract: | The localized molecular orbitals (LMOs) of certain quasi-aromatic organic and inorganic 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. |
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