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

Gui Xia Liu; Yi Hong Ding; Ze Sheng Li; Xu Ri Huang; Chia Chung Sun

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

Gui Xia Liu, Yi Hong Ding, Ze Sheng Li^*, Xu Ri Huang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

2 Citations (Scopus)

Abstract

The QCISD(T)/6-311G(2df,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 H-shift, CH₃-shift, dissociation, and so on. According to our calculated results, we predict that producers 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.

Original language	English
Pages (from-to)	1150
Number of pages	1
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	23
Issue number	6
Publication status	Published - Jun 2002
Externally published	Yes

Keywords

Hydroxyl radical
Potential energy surface
Vinyl radical

Cite this

@article{ca323ffb1e8b4d2f894e97eb3c9ec347,

title = "Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C2H3.) with Hydroxyl Radical (OH.)",

abstract = "The QCISD(T)/6-311G(2df,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 H-shift, CH3-shift, dissociation, and so on. According to our calculated results, we predict that producers 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.",

keywords = "Hydroxyl radical, Potential energy surface, Vinyl radical",

author = "Liu, \{Gui Xia\} and Ding, \{Yi Hong\} and Li, \{Ze Sheng\} and Huang, \{Xu Ri\} and Sun, \{Chia Chung\}",

year = "2002",

month = jun,

language = "English",

volume = "23",

pages = "1150",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "6",

}

TY - JOUR

T1 - Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C2H3.) with Hydroxyl Radical (OH.)

AU - Liu, Gui Xia

AU - Ding, Yi Hong

AU - Li, Ze Sheng

AU - Huang, Xu Ri

AU - Sun, Chia Chung

PY - 2002/6

Y1 - 2002/6

N2 - The QCISD(T)/6-311G(2df,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 H-shift, CH3-shift, dissociation, and so on. According to our calculated results, we predict that producers 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.

AB - The QCISD(T)/6-311G(2df,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 H-shift, CH3-shift, dissociation, and so on. According to our calculated results, we predict that producers 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.

KW - Hydroxyl radical

KW - Potential energy surface

KW - Vinyl radical

UR - https://www.scopus.com/pages/publications/0347968395

M3 - Article

AN - SCOPUS:0347968395

SN - 0251-0790

VL - 23

SP - 1150

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 6

ER -

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

Abstract

Keywords

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