Theoretical studies of boranamine and its conjugate base. Comparison of the boron-nitrogen and boron-phosphorus .pi. bond energies

Abstract

To answer questions that have arisen about the relative strengths of the B-N and B-P π bonds, we have investigated BH 2 NH 2 and BH 2 NH - by the methods of ab initio molecular electronic structure theory, using basis sets of high quality, and we have characterized them with respect to their molecular geometries, energise, dipole moments, normal vibrational modes, and harmonic vibrational frequencies. With the aid of the latter we have been able to resolve several disagreements in the literature on the interpretation of the BH 2 NH 2 infrared absorption spectrum