Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C2H3·) with Hydroxyl Radical(OH·)

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (6): 1147.

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Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C₂H₃^·) with Hydroxyl Radical(OH^·)

LIU Gui-Xia, DING Yi-Hong, LI Ze-Sheng, HUANG Xu-Ri, SUN Chia-Chung

Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China

Received:2001-06-11 Online:2002-06-24 Published:2002-06-24

Abstract

Abstract: The QCISD(T)/6-311G(2 df,p)//B3LYP/6-311G(d,p) calculations are performed on the mechanism of the radical reaction C₂H₃^·+OH^·. Eight products, P1-P8, may be obtained via the complex reaction channels, i.e. association, multi step Hshift, CH₃ shift, dissociation, and so on. According to our calculated results, we predict that producets P₂ and P₆ may be the main products. In this paper, the energy ordering of the transition states TS1/2, TS1′/3 and TS2/3, which connect the C₂H₄O isomers CH₂CHOH(1 or 1′), CH₃CHO(2)and CH₃COH(3), is TS2/3>TS1′/3>TS1/2, and it is the reverse of the ordering proposed by Wesdemiotis and McLafferty, but in good agreement with Smith et al.′s calculated result.

Key words: Vinyl radical, Hydroxyl radical, Potential energy surface

CLC Number:

O641

TrendMD:

LIU Gui-Xia, DING Yi-Hong, LI Ze-Sheng, HUANG Xu-Ri, SUN Chia-Chung . Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C₂H₃^·) with Hydroxyl Radical(OH^·)[J]. Chem. J. Chinese Universities, 2002, 23(6): 1147.

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Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C₂H₃^·) with Hydroxyl Radical(OH^·)

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