Croatica Chemica Acta, Vol. 71 No. 3, 1998.
Original scientific paper
A Gaussian-2 Study of Some Water-Catalyzed Reactions
Wai-Kee Li
; Department of Chemistry, The Chinese University of Hong Kong, Shatin, N.T., Hong Kong
Abstract
The Gaussian-2 computational method has been applied to study the following two reactions: (1) dihydrogen exchange between methanol and formaldehyde, and (2) hydrogen transfer in formic acid. In the investigation of these two reactions, the cases of both having and not having a catalytic water molecule have been examined. It has been found that, for the first reaction, the transition structures (TS) with and without the water molecule entail essentially the same barrier (117 kJ mol–1). On the other hand, for the second reaction, the process involving the formic acid dimer TS has a barrier of 13 kJ mol–1, while that involving a HCOOH+H2O TS has a barrier of 53 kJ mol–1. The G2 method is suggested as a reliable tool to study reactions of this type.
Keywords
Hrčak ID:
132380
URI
Publication date:
1.10.1998.
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