An ab initio study of the unimolecular decomposition mechanism of formamidine. 4‐31G Characterization of potential energy hypersurface

Abstract

Ab initio MO calculations have been carried out for the unimolecular decomposition of formamidine. The Hartree-Fock method in LCAO approximation with the 4-31G basis set was used. The 4-31G potential hypersurface has been further studied. The stationary points (R, TS, and P ) were localized. A reaction analysis by correlation of bond-order indices and localized molecular orbitals demonstrated that the decomposition is an asynchronous process. The TS can be described as four-membered ring.