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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 Yates
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).

Funding

Australian Research Council

History

Publication title

Organometallics

Volume

30

Issue

6

Pagination

1340-1349

ISSN

0276-7333

Department/School

School of Natural Sciences

Publisher

American Chemical Society

Place of publication

Washington, USA

Rights statement

Copyright © 2011 American Chemical Society

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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