Journal
RSC ADVANCES
Volume 13, Issue 25, Pages 16828-16836Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d3ra03324d
Keywords
-
Categories
Ask authors/readers for more resources
Chalcogen-substituted carbenes were computationally examined using density functional theory to assess their stability and reactivity. The study found that these carbenes have the potential to serve as valuable ancillary ligands for stabilizing low-valent metals or paramagnetic main group molecules. Additionally, a simple and effective computational method for evaluating the sigma donor ability and pi acidity of carbenes was presented.
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available