Theoretical Calculation of Reaction Mechanisms for ·C3H5+O2

Chem. J. Chinese Universities

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Theoretical Calculation of Reaction Mechanisms for ^·C₃H₅+O₂

KONG Zhi-Guo¹, REN Ai-Min¹, FENG Ji-Kang^1,2, GAN Lin-Feng¹, SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021;
2. College of Chemistry, Jilin University, Changchun 130012, China

Received:2005-11-19 Revised:1900-01-01 Online:2006-10-10 Published:2006-10-10
Contact: FENG Ji-Kang

Abstract

Abstract: The theoretical calculation on the mechanisms for C₃H₅+O₂ reaction was carried out based on the quantum chemical calculating methods. The calculation was undertaken at B3LYP level with the 6-311G(d,p) basis set and the geometries and transition states were ascertained. The most favorable reaction pathway leading to the major CHO+CH₃CHO products is as follows: R(CH₃CH=^·CH+O₂)→m1(trans-CH₃CH=CHOO)→m2(form COO three-membered ring)→m3(C—C bond ruptures, at the same time, forms CH₃CH—O—CHO)→P2(C—O bond ruptures and form CH₃CHO+CHO). This system was also compared with some others such as the system of C₂H₃.

Key words: Allyl, Oxygen, Transition state(TS)

CLC Number:

O641

TrendMD:

KONG Zhi-Guo¹, REN Ai-Min¹, FENG Ji-Kang^1,2, GAN Lin-Feng¹, SUN Chia-Chung¹. Theoretical Calculation of Reaction Mechanisms for ^·C₃H₅+O₂
[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Calculation of Reaction Mechanisms for ^·C₃H₅+O₂

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