The Localization Study of Some Chain Hydrocarbons、Cyclic Hydrocarbons and Polyhedral

Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (8): 1083.

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The Localization Study of Some Chain Hydrocarbons、Cyclic Hydrocarbons and Polyhedral

Yang Jie¹, Tian An-min¹, Yan Guo-sen¹, Li Qian-shu²

1. Department of Chemistry, Sichuan University, Chengdu, 610064;
2. Institute of Theoretical Chemistry, Jilin University, Changchun

Received:1989-12-31 Online:1991-08-24 Published:1991-08-24

Abstract

Abstract: Localized molecular orbitals(MOs) are derived by Boys method for a series of chain hydrocarbons, cyclic hydrocarbons and polyhedral alkanes (the ab initio calculation was carried out by using GAUSSIAN 80 program with STO-3Gbasis set). The relationship between the molewlar geometries and the bending bond properties. energies and populations of localized MOs was discussed, and the stabilities of some molecules were discussed as well.

Key words: Localized molecular orbital, Bending bond, Properties of hydrocarbons

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Yang Jie, Tian An-min, Yan Guo-sen, Li Qian-shu. The Localization Study of Some Chain Hydrocarbons、Cyclic Hydrocarbons and Polyhedral[J]. Chem. J. Chinese Universities, 1991, 12(8): 1083.

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The Localization Study of Some Chain Hydrocarbons、Cyclic Hydrocarbons and Polyhedral

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