Ab initio studies on the electronic structures of certain 10π-electron six-membered ring compounds |
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Authors: | Jun Li Chun-Wan Liu Jia-Xi Lu |
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Affiliation: | Fujion Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002 People's Republic of China |
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Abstract: | By using ab initio methods of all-electron or effective core potential calculations, the electronic structures and the possible aromaticity of some 10π-electron systems, C6H64− (1), N64− (2), P64− (3), S62− (4), Te62− (5) and S3N3− (6), have been studied at the SCF levels using 4-31G//4-31G and 6-31G*//6-31G* basis sets. The bonding characteristics of these systems are analysed in terms of the canonical molecular orbital and the Foster-Boys localized molecular orbital results. The application of the second-order Jahn-Teller theorem to the stability of these diamagnetical planar species is presented. |
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