Stability, Electronic, and Structural Features of the Conformers of 2-Methyl-1,3,2-Diheterophosphinane 2-Oxide (Heteroatom = O, S, Se): DFT and NBO Investigations

Abstract

In this study, the stability of 2-methyl-1,3,2-diheterophosphinane 2-oxide conformers (heteroatom = O, S, Se) is investigated at the B3LYP/6-311+G(d,p) level of theory. The total energy, dipole moment, the energies of frontier orbitals, and HOMO-LUMO gaps of these molecules are calculated. The NBO analysis is applied to illustrate the hyperconjugative anomeric effect on the conformers. The responsible interactions of this effect are determined. The interaction energy, off-diagonal elements, and the total steric exchange energy (TSEE) of these interactions and Wiberg indices of bond values are estimated. Also, changes in the calculated bond distances are explained based on the natural bond orbital (NBO) analysis.