We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion.
- Authors
de Lima Batista, Ana Paula; de Oliveira-Filho, Antonio G. S.; Braga, Ataualpa A. C.
- Abstract
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.
- Subjects
TRANSITION metals; ALKENES; CHEMICAL species; TRANSITION metal alloys; TRANSITION metal complexes; SCANDIUM
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, Vol 139, Issue 3, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-019-2528-9