Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 111, Issue 32, Pages 8036-8043Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp073873p
Keywords
-
Ask authors/readers for more resources
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 via two possible channels (each of them involves one elementary step) and the corresponding barriers are found to be as high as 59.71 and 55.10 kcal mol(-1), while in the presence of [C(n)mim]Cl there exist five possible reaction channels (each of them involves two or three elementary steps) and the barriers of the rate-determining steps are reduced to 27.93-38.05 kcal mol(-1), clearly indicating that [C(n)mim]Cl promotes the reaction via modifying the reaction mechanism and thereby remarkably decreases the barrier. The origination of the catalytic activity of [C(n)mim]Cl has been analyzed in detail. The present theoretical study rationalizes the early experimental findings well and provides a clear profile for the cycloaddition of CO2 with PO promoted by [C(n)mim]Cl.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available