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DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)
Citation
Ariafard, A and Brookes, NJ and Stranger, R and Yates, BF, DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn), Organometallics, 30, (6) pp. 1340-1349. ISSN 0276-7333 (2011) [Refereed Article]
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Copyright Statement
Copyright © 2011 American Chemical Society
Abstract
Density 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).
Item Details
| Item Type: | Refereed Article |
|---|---|
| Research Division: | Chemical Sciences |
| Research Group: | Other Chemical Sciences |
| Research Field: | Organometallic Chemistry |
| Objective Division: | Expanding Knowledge |
| Objective Group: | Expanding Knowledge |
| Objective Field: | Expanding Knowledge in the Chemical Sciences |
| UTAS Author: | Ariafard, A (Associate Professor Alireza Ariafard) |
| UTAS Author: | Brookes, NJ (Dr Nigel Brookes) |
| UTAS Author: | Yates, BF (Professor Brian Yates) |
| ID Code: | 72714 |
| Year Published: | 2011 |
| Funding Support: | Australian Research Council (DP0986529) |
| Web of Science® Times Cited: | 55 |
| Deposited By: | Chemistry |
| Deposited On: | 2011-08-31 |
| Last Modified: | 2017-10-25 |
| Downloads: | 0 |
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