Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion

• Published in: Theoretical chemistry accounts Vol. 139; no. 3
• Main Authors: de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Braga, Ataualpa A. C.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 2020; Springer Nature B.V
• Subjects: Alkenes; Atomic/Molecular Structure and Spectra; Carbon dioxide; Carbon monoxide; Chemistry; Chemistry and Materials Science; Conversion; Coordination compounds; Environmental impact; Inorganic Chemistry; Ligands; Organic Chemistry; Physical Chemistry; Prof. Fernando R. Ornellas Festschrift; Regular Article; Scandium; Theoretical and Computational Chemistry; Transition metals; Vapor phases; Early transition metal complexes; NHO ligands; DFT; Scandium; conversion
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-019-2528-9

The transformation of CO 2 to more reactive and value-added chemical species is a crucial way of reducing environmental impact. The CO 2 + M + → MO + + CO reaction, with M = transition metal, is an important channel in gas phase, and it has been accomplished by the Sc + species. Besides being a better choice for sustainable transformations, early transition metals, such as scandium, can open new routes for a variety of novel reactions. In this context, DFT calculations are employed to explore N-heterocyclic olefins (NHOs) molecules as a ligand for scandium complexes in the CO 2 to CO reduction. As revealed by the energetics of the process, the described NHO-Sc systems are able to convert CO 2 to CO in an exoergic way, therefore showing great potential for CO 2 conversion.