Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution

Abstract

The structural and energetic changes associated with C—N bond rotation in formamide both in the gas phase and in solution have been studied theoretically using ab initio molecular orbital methods. The barrier predicted in the gas phase and in acetone are in good agreement with experimental estimates. Details of the rotation in the gas phase and in water have been studied using a new reaction-path-following technique.