A Theoretical Study on the Potential Energy Surface of the Reaction ·C3H5+NO

Chem. J. Chinese Universities

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A Theoretical Study on the Potential Energy Surface of the Reaction ^·C₃H₅+NO

ZHANG Hao, SUN Yan-Bo, LI Ze-Sheng, SUN Chia-Chung

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

Received:2006-03-02 Revised:1900-01-01 Online:2006-12-10 Published:2006-12-10
Contact: LI Ze-Sheng

Abstract

Abstract: In this article, the singlet potential energy surface of the reaction ^·C₃H₅+NO was studied at CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) levels. The most favorable pathway leading to the product P1(CH₃CHO+HCN) is as follows: R(CH₃CHC^·H+NO)→m1(trans-CH₃CHCHNO)→m2(cis-CH₃CHCHNO)→m8(CCNO four-member ring)→P1(CH₃CHO+HCN). In the title reaction, other products P2(CH₃CHO+HNC), P3(H₂CO+CH₃CN) and P4(CH₃CCH+HNO) have also lower energies than the reactant, but the pathways leading to these products are all unfeasible in dynamics so that they are minor product channels. The comparison with the analogous C₂H₃+NO reaction was discussed. The two systems were analogous in the channels leading to the most favorable products P1 except that the former is feasible in kinetics and the latter is opposite.

Key words: Allyl radical(^·C₃H₅), Nitric oxide(NO), Potential energy surface

CLC Number:

O641

TrendMD:

ZHANG Hao, SUN Yan-Bo, LI Ze-Sheng, SUN Chia-Chung.

A Theoretical Study on the Potential Energy Surface of the Reaction ^·C₃H₅+NO

[J]. Chem. J. Chinese Universities, doi: .

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A Theoretical Study on the Potential Energy Surface of the Reaction ^·C₃H₅+NO

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