The IRC Method in Chemical Reactions (Ⅶ)--Reaction Ergodography for the Cycloaddition of Acetylene and Ethylene

Abstract

Abstract: The reaction mechanism for [2_s+2_a] cycloaddition of acetylene and ethylene was studied by using ab initio at the RHF/3-21Glevel. The result indicates that this reaction process go through the transformation from the translation of reactant to the vibration of product. Thus, the subtitution effect will have an important influence on such a reaction process. The physically visual picture provided by the IRCanalysis gives a convincing evidence for the Woodward-Hoffmann rule.

Key words: IRC, Ab initio, Cycloaddition

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Pu Qiang, Xia Xin-fu, Zhao Cheng-da, Huang Jing-an, Chen Bin . The IRC Method in Chemical Reactions (Ⅶ)--Reaction Ergodography for the Cycloaddition of Acetylene and Ethylene[J]. Chem. J. Chinese Universities, 1991, 12(2): 216.

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The IRC Method in Chemical Reactions (Ⅶ)--Reaction Ergodography for the Cycloaddition of Acetylene and Ethylene

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