Density functional theory and quadratic complete basis set ab initio studies of the HNSi to HSiN isomerization and hydrogen insertion reactions with further isomerizations of the insertion products

Abstract

Ab initio and density functional theory (DFT) computational studies were performed in order to determine the potential energy profiles for the inter-conversions of the small silicon–nitrogen built chemical systems: HSiN, HNSi, HSiNH 2, and HNSiH 2. Three hybrid DFT methods demonstrated high reliability in computing structures and potential energy profiles for these chemical transformations. The stability of some of these molecular systems and their interconversions was discussed and computational results were compared with experimental observations when available.