Noble Gas-Silicon Cations: Theoretical Insights into the Nature of the Bond.

ABSTRACT: The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX₃⁺ (Ng = He-Rn; X = H, F, Cl) and NgSiF₂²⁺ (Ng = He-Rn), the di-coordinated Ar₂SiX₃⁺ (X = H, F, Cl), and the "inserted" FNgSiF₂⁺ (Ng = Kr, Xe, Rn). The bonding analysis was accomplished by the method that we recently proposed to assay the bonding situation of noblegas compounds. The Ng-Si bonds are generally tight and feature a partial contribution of covalency. In the NgSiX₃⁺, the degree of the Ng-Si interaction mirrors the trends of two factors, namely the polarizability of

SUBMITTER: Borocci S 

PROVIDER: S-EPMC9323317 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature