Molecular orbital studies of enzyme activity. 2. Nucleophilic attack on carbonyl systems with comments on orbital steering

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Abstract

Molecular orbital (MO) theory is applied to the study of several reactions involving nucleophilic attack at a carbonyl group. Nucleophile-carbonyl systems studied are F- + FCHO, OH- + FCHO, CH3O- + H2NCHO, NH3 + HCHO, CH30H + HCOOH, and CH3OH + HC(OH)2+. The MO calculations are carried out at the minimum basis set level using the Partial Retention of Diatomic Differential Overlap (PRDDO) procedure. In order to assess the error associated with the minimum basis set, several calculations are repeated using an extended 4-31G basis set. The results are discussed with a critical eye toward the concept of “orbital steering”.

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