DFT study on the mechanism of the activation and cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)

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

doi:10.1021/om100730h

DFT study on the mechanism of the activation and cleavage of CO₂ by (NHC)CuEPh₃ (E = Si, Ge, Sn)

Alireza Ariafard^*, Nigel J. Brookes, Robert Stranger, Brian F. Yates

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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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)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 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).

Original language	English
Pages (from-to)	1340-1349
Number of pages	10
Journal	Organometallics
Volume	30
Issue number	6
DOIs	https://doi.org/10.1021/om100730h
Publication status	Published - 28 Mar 2011

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title = "DFT study on the mechanism of the activation and cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)",

abstract = "Density functional theory has been used to investigate the mechanism of the activation and cleavage of CO2 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 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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T1 - DFT study on the mechanism of the activation and cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn)

AU - Ariafard, Alireza

AU - Brookes, Nigel J.

AU - Stranger, Robert

AU - Yates, Brian F.

PY - 2011/3/28

Y1 - 2011/3/28

N2 - Density functional theory has been used to investigate the mechanism of the activation and cleavage of CO2 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 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).

AB - Density functional theory has been used to investigate the mechanism of the activation and cleavage of CO2 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 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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U2 - 10.1021/om100730h

DO - 10.1021/om100730h

M3 - Article

SN - 0276-7333

VL - 30

SP - 1340

EP - 1349

JO - Organometallics

JF - Organometallics

IS - 6

ER -

DFT study on the mechanism of the activation and cleavage of CO₂ by (NHC)CuEPh₃ (E = Si, Ge, Sn)

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