LMO Studies on the Reaction:CNF→FCN

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (2): 249.

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LMO Studies on the Reaction:CNF→FCN

YANG Jie, TIAN An-Min, LIANG Guo-Ming, YAN Guo-Sen

Department of Chemistry, Sichuan university, Sichuan Univrfory, Chngdu, 610064

Received:1993-03-24 Revised:1993-11-26 Online:1994-02-24 Published:1994-02-24

Abstract

Abstract: The localized molecular orbital theory is used to study the reaction mechanism of the isomerization reaction: CNF→FCN.The energy transition state(TS)of the reaction is obtained by Powell's method with 6-31Gbasis set.The localized molecular orbitals during the reaction are obtianed using Boys localization method.Some properties of these localized orbitals, such as orbital types, orbital energies, Mulliken populations and orbital centroids, are calculated.From these results the change of the bond behavior of the system during the reaction is discussed.The results show that the lone pair electrons of the system play an important role in the reaction.

Key words: Localized molecular orbital, Isomerization, Transiton state

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YANG Jie, TIAN An-Min, LIANG Guo-Ming, YAN Guo-Sen. LMO Studies on the Reaction:CNF→FCN[J]. Chem. J. Chinese Universities, 1994, 15(2): 249.

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LMO Studies on the Reaction:CNF→FCN

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