Density functional theory study on the cycloaddition of carbon dioxide with propylene oxide catalyzed by alkylmethylimidazolium chlorine ionic liquids.

Abstract

The cycloaddition of carbon dioxide (CO2) with propylene oxide (PO) in the absence and presence of alkylmethylimidazolium chlorine ([C(n)mim]Cl, n = 2, 4, and 6) ionic liquids has been studied in detail by performing density functional theory calculations at the B3PW91/6-31G(d,p) level. It is found that in the absence of [C(n)mim]Cl the reaction proceeds… (More)

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@article{Sun2007DensityFT, title={Density functional theory study on the cycloaddition of carbon dioxide with propylene oxide catalyzed by alkylmethylimidazolium chlorine ionic liquids.}, author={Hui Sun and Dongju Zhang}, journal={The journal of physical chemistry. A}, year={2007}, volume={111 32}, pages={8036-43} }