Stability and Bonding Analyses of Heteronuclear 1,2-Dichloro-Silylene-Germylenes Supported by Homo/Heterobileptic Donor Base Ligands.

ABSTRACT: Herein, we depict the detailed computational studies on the stability and chemical bonding of heteronuclear 1,2-dichloro-silylene-germylenes [(Cl)SiGe(Cl)] supported by homoleptic [L = L' = cAAC^Me; NHC^Me; and PMe₃] and heterobileptic [L, L' = cAAC^Me; NHC^Me; cAAC^Me, PMe₃; NHC^Me; and PMe₃] donor base ligands with the general formula (L)(Cl)SiGe(Cl)(L') having tunable binding energies. The bonding of the corresponding didehalogenated analogue, (L)SiGe(L') has been also investigated to explore the possibility of multiple bonding between the two-coordinate heteroatoms, Si and Ge. Our studies employing density functional theory, atoms in molecules analysis, and energy decomposition analysis coupled

SUBMITTER: Francis M 

PROVIDER: S-EPMC11822497 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature