Bare and ligand protected planar hexacoordinate silicon in SiSb₃M₃ ⁺ (M = Ca, Sr, Ba) clusters.

ABSTRACT: The occurrence of planar hexacoordination is very rare in main group elements. We report here a class of clusters containing a planar hexacoordinate silicon (phSi) atom with the formula SiSb₃M₃ ⁺ (M = Ca, Sr, Ba), which have D _3h (¹A₁') symmetry in their global minimum structure. The unique ability of heavier alkaline-earth atoms to use their vacant d atomic orbitals in bonding effectively stabilizes the peripheral ring and is responsible for covalent interaction with the Si center. Although the interaction between Si and Sb is significantly stronger than the Si-M one, sizable stabilization energies (-27.4 to -35.4 kcal mol^-1) also originated from the combined electrostatic and covalent attraction between S

SUBMITTER: Chen C 

PROVIDER: S-EPMC9278486 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature