Theoretical Studies on the Coordinate Exchange Reaction of the Dihydrogen Between Formic Acid and Water

Abstract

Abstract: The intermolecular hydrogen bond and coordinate exchange reaction of the dihydrogen between formic acid and water were studied by means of ab initio MO method at 6-31G basis set. The transition state of the reaction and the changes of some physical quantities of the reaction systems in the path of the intrinsic reaction coordinate(IRC) were obtained.. The results show that the exchange reaction of the dihydrogen between formic acid and water is coordinate and almost simultaneous.The frequency factor and activation energy of the reaction were also estimated.

Key words: Theoretical study, Coordinate exchange reaction of dihydrogen, Formic acid, ab initio

YANG Guang-hui, XIN Chun-mei, ZHAO Cheng-da. Theoretical Studies on the Coordinate Exchange Reaction of the Dihydrogen Between Formic Acid and Water[J]. Chemical Research in Chinese Universities, 1996, 12(3): 264-269.

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Theoretical Studies on the Coordinate Exchange Reaction of the Dihydrogen Between Formic Acid and Water

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