File(s) under permanent embargo
DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)
journal contribution
posted on 2023-05-17, 07:57 authored by Alireza AriafardAlireza Ariafard, Brookes, NJ, Stranger, R, Brian YatesBrian YatesDensity functional theory has been used to investigate the mechanism of the activation and cleavage of CO(2) by the complexes (NHC)CuEPh(3) (E = Si, Ge, Sn). Our results show that both the Cu-E and E-C(Ph) bonds are capable of activating and cleaving CO(2). The reactivity of the Cu-E bond toward CO2 activation decreases as E becomes heavier, while the reactivity of the E-C(Ph) bond toward CO(2) activation increases as E becomes heavier. The higher electron-releasing capability of (NHC)Cu compared to the, EPh(3) group causes the EPh(3) group to serve as a nucleophile (not an electrophile).
Funding
Australian Research Council
History
Publication title
OrganometallicsVolume
30Issue
6Pagination
1340-1349ISSN
0276-7333Department/School
School of Natural SciencesPublisher
American Chemical SocietyPlace of publication
Washington, USARights statement
Copyright © 2011 American Chemical SocietyRepository Status
- Restricted