Theoretical Study of the Reaction of NCO Radical with O, N atoms

Chem. J. Chinese Universities

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Theoretical Study of the Reaction of NCO Radical with O, N atoms

ZHAO Xiao-Lei, JI Yue-Meng, LIU Jing-Yao, LI Ze-Sheng*

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

Received:2007-02-13 Revised:1900-01-01 Online:2008-04-10 Published:2008-04-10
Contact: LI Ze-Sheng

Abstract

Abstract: The potential energy surface of radical-radical reactions between NCO and O, N were investigated theoretically with the density function theory and ab inito method at CCSD(T)/6-311G(d)//B3LYP/6-311G(d) level. The main reaction paths were discussed. The mechanisms of the two reactions are similar, and both have two initial association ways. For the reaction NCO+O, the reaction path through which O atom was initially associated with N atom of NCO and then the adduct passed a low barrier to yield product P1(CO+NO) is the most favorable path. For the reaction NCO+N, one reaction path was found and the initial intermediate complex was obtained by a barrierless process for N—N association.

Key words: NCO, Potential energy surface, Reaction mechanism, Radical

CLC Number:

O641

TrendMD:

ZHAO Xiao-Lei, JI Yue-Meng, LIU Jing-Yao, LI Ze-Sheng*. Theoretical Study of the Reaction of NCO Radical with O, N atoms[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study of the Reaction of NCO Radical with O, N atoms

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