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• W3159082246 abstract "Abstract The M–C carbene bond in metal (M) complexes involving the imidazol-2-ylidene (Im) ligand has largely been described using the σ-donor only model with donation of σ electrons from the sp-hybridized orbital of the carbene carbon into vacant orbitals on the metal centre. Analyses of the M–C carbene bond in a series of group IA, IIA and IIIA main group metal complexes show that the M-Im interactions are mostly electrostatic with the M–C carbene bond distances greater than the sum of the respective covalent radii. Estimation of the binding energies of a series of metal hydride/fluoride/chloride imidazol-2-ylidene complexes revealed that the stability of the M–C carbene bond in these complexes is not always commensurate with the σ-only electrostatic model. Further natural bond orbital (NBO) analyses at the DFT/B3LYP level of theory revealed substantial covalency in the M–C carbene bond with minor delocalization of electron density from the lone pair electrons on the halide ligands into antibonding molecular orbitals on the Im ligand. Calculation of the thermodynamic stability of the M–C carbene bond showed that these interactions are mostly endothermic in the gas phase with reduced entropies giving an overall Δ G > 0." @default.
• W3159082246 created "2021-05-10" @default.
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• W3159082246 date "2021-05-03" @default.
• W3159082246 modified "2023-10-16" @default.
• W3159082246 title "Effect of delocalization of nonbonding electron density on the stability of the M–C_carbene bond in main group metal-imidazol-2-ylidene complexes: a computational and structural database study" @default.
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• W3159082246 doi "https://doi.org/10.1515/psr-2020-0084" @default.
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