Abstract
A CNDO/2 molecular orbital calculation has been performed to study the proton transfer between two ammonia molecules as a model for a base with one lone electron pair and between two water molecules as a model for a base with two electron pairs. The hydrogen bond energy was found to have the expected angular dependence. However, the activation energy for proton transfer was found to have a very low dependence on the angular orientation of the base. In fact activation energy was found to decrease under certain types of strain. These results are in contradiction to the idea of “orbital steering” and suggest that strain could contribute to enzymatic efficiency in proton transfers as described for bent hydrogen bonds by Wang ( Proc. Natl. Acad. Sci. U.S., 66 (1970) 874).
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