A Gaussian-2 Study of Some Water-Catalyzed Reactions

摘要

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 exam- ined. It has been found that, for the first reaction, the transition structures (TS) with and without the water molecule entail essen- tially the same barrier (117 kJ mol ~-1).