Chalcogen-Substituted Carbenes: A Density Functional Study of Structure, Stability, and Donor Ability

18 April 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Chalcogen-substituted carbenes are examined computationally using density functional theory. Several approaches are used to assess the stability and reactivity of chalcogenazol-2-ylidene carbenes (NEHCs; E = O, S, Se, Te). The known unsaturated species 1,3-dimethylimidazol-2-ylidene is studied at the same level of theory as the NEHC molecules, as a reference. Electronic structures, stability towards dimerization, and ligand properties are discussed. The results highlight the NEHCs as potentially valuable ancillary ligands for stabilizing low-valent metals or paramagnetic main group molecules. A simple, effective computational method for evaluating sigma donor ability and pi acidity of carbenes is presented.

Keywords

carbenes
density functional theory
chalcogens
carbene dimerization
ligand property calculations

Supplementary materials

Title
Description
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Title
Computed Structures
Description
.xyz file containing atomic coordinates and energies of all calculated structures.
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