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DFT Study on the Mechanism of the Activation and Cleavage of CO 2 by (NHC)CuEPh 3 (E = Si, Ge, Sn)

Ariafard, Alireza; Brookes, Nigel J; Stranger, Robert; Yates, Brian F

Description

Density functional theory has been used to investigate the mechanism of the activation and cleavage of CO2 by the complexes (NHC)CuEPh3 (E = Si, Ge, Sn). Our results show that both the Cu-E and E-C(Ph) bonds are capable of activating and cleaving CO2. 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 CO2 activation increases as E becomes heavier. The higher electron-releasing capability of (NHC)Cu compared to...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/61296
Source: Organometallics
DOI: 10.1021/om100730h

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