Skeletally substituted aluminium and gallium carbenoids: a computational exploration

Abstract

Comprehensive computational investigations were carried out to understand the electronic and ligand properties of skeletally substituted β-diketiminate stabilized Al(I) and Ga(I) carbenoids as well as to probe their potential in small molecule activation. All of the proposed group 13 carbenoids possess a stable singlet ground state, and the majority of them have a significantly enhanced electron donation ability compared to the experimentally reported systems. The evaluation of the energetics associated with the splitting of various strong bonds such as H–H, N–H, C–F, and B–H by these carbenoids indicates that many of the proposed Al and Ga carbenoids may be considered as suitable candidates for small molecule activation.