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

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 with natural orbitals for chemical valence (EDA-NOCV) unveiled the synthetic viability of the hypothetical compounds in the presence of phosphines and/or stable singlet carbenes, e.g., cyclic alkyl(amino) carbenes (cAACs), and N-heterocyclic carbenes (NHCs) as the suitable ligands. Comparison of the computed bond parameters of the presently hypothesized molecules with those of the relevent experimentally isolated molecules could rationalize the feasibility of the future isolation of the predicted compounds.