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

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Abstract

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 the EPh3 group causes the EPh3 group to serve as a nucleophile (not an electrophile).

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