Geometric and electronic structures of cyclohexane and cyclotriborazane,(BH2NH2)3

Abstract

Non-empirical minimal-basis-set calculations of the geometric and electronic structures of cyclohexane and cyclotriborazane predict that the latter is likely to adopt an eclipsed boat conformation in the gas phase, and is also thermodynamically unstable with respect to disproportionation. Changes in ionisation potential and orbital nature are discussed in terms of the relative atomic orbital energies. Several open-shell calculations have been made, giving improved agreement with experimental ionisation energies, while the associated electronic relaxation energies are considered in the context of the 〈r²〉 expectation value.