Reaction Ergodography and Transition State Analyses of the Addition of AIH3to Acetylene

Chemical Research in Chinese Universities ›› 1992, Vol. 8 ›› Issue (4): 422-427.

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Reaction Ergodography and Transition State Analyses of the Addition of AIH₃to Acetylene

SU Zhong-min, HUANG Jing-an, ZHAO Cheng-da

Department of Chemistry, Northeast Normal University, Changchun, 130024

Received:1992-01-11 Online:1992-12-24 Published:2011-08-17

Abstract

Abstract: The present paper covers the reaction ergodography for the addition of AlH₃to acetylene investigated by ab initio calculation with RHF/3-21G basis set. The changes in some physical properties along the reaction path (IRC) are presented. The formations of FMOs of the transition state have been analyzed according to the Fukui' s method. On the basis of the perturbation theory and Wolfsborg Helmholtz formula, we calculated the FMO' s energy orders of TSand its formation that shows the HOMO of TSconsists of LUMO, HOMO of AlH₃and HOMO of HCCH.

Key words: Ergodography, TS analysis, Acetylene

SU Zhong-min, HUANG Jing-an, ZHAO Cheng-da . Reaction Ergodography and Transition State Analyses of the Addition of AIH₃to Acetylene[J]. Chemical Research in Chinese Universities, 1992, 8(4): 422-427.

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Reaction Ergodography and Transition State Analyses of the Addition of AIH₃to Acetylene

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