ArticleRSC advances2023
Chalcogen-substituted carbenes: a density functional study of structure, stability, and donor ability.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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 σ donor ability and π acidity of carbenes is presented.
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