Theoretical insights into stabilization of silicon and silicon-carbon mixed oxides: A mechanistic study

摘要

Oxidation reactions have received perpetual interest to yield unique structures. Especially, the use of CO2 and N2O as oxygen transfer reagents through main group species is a challenging task due to the inherent stability of the small stable molecules. A recently synthesized N-heterocyclic carbene-stabilized disilicon(0) compound possesses a significant reactivity toward CO2 and N2O to give the silicon and silicon-carbon mixed oxides. Here, density functional theory calculations were performed to elucidate the mechanisms of the reactions. The proposed pathways reasonably lead to the formation of compounds with Si2O3 and Si2CO6 subunits. Structural and electronic properties of selected intermediates were detailed by electron density descriptors, NBO, WBI, and FMO analyses.