The bent RC  N linkage: An AB initio study of NH 2CN, NF 2CN and PF 2CN

Abstract

The ab initio energies, nuclear and electron repulsions and charge distributions have been calculated using moderately large basis sets as a function of the RC  N angle (R  NH 2, NF 2 or PF 2). The optimum RC  N angles were calculated to be 178.9°, 176.6°, and 175° for NH 2CN, NF 2CN, and PF 2CN, respectively. A rationalization of the differing bends is presented in terms of nuclear-nuclear and electron-electron repulsions.