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DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)


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

DOI: doi:10.1021/om100730h


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:Inorganic chemistry
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:61
Deposited By:Chemistry
Deposited On:2011-08-31
Last Modified:2017-10-25

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