Theoretic Studies on the Reaction Mechanism Between H2NO· Radicals and cis-2-Butene

Chem. J. Chinese Universities

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Theoretic Studies on the Reaction Mechanism Between H₂NO^· Radicals and cis-2-Butene

SHI Guo-Sheng, DING Yi-Hong^*

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

Received:2007-12-27 Revised:1900-01-01 Online:2009-02-10 Published:2009-02-10
Contact: DING Yi-Hong

Abstract

Abstract: Nitroxyl(>NO^·) radicals have received considerable attention due to their importance in various fields, e.g., combustion, organic synthesis, biological systems. In this paper, the UB3LYP/6-311++G(d,p)//UB3LYP/6-31G(d) study was performed on the complex reaction potential energy surfaces of H₂NO^· radicals with cis-2-butene with an attempt to understand the possible reaction mechanism. Three types, five distinct elementary channels were revealed as: L4-Ⅰ and L4-Ⅱ(ion-addition), L4-Ⅲ and L4-Ⅳ(addition-addition-elimination), L4-Ⅴ(addition-addition-elimination-catalyzed conversion). The kinetic analysis demonstrated that the title reaction undergoes the addition-addition-elimination mechanism(L4-Ⅳ). The pre-sent results are expected to provide useful information for understanding the selective oxidation of unsaturated hydrocarbons by such type of oxygen-mediated radicals.

Key words: H₂NO^·, cis-2-Butene, Potential energy surface, Reaction mechanism

CLC Number:

O641

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SHI Guo-Sheng, DING Yi-Hong^*. Theoretic Studies on the Reaction Mechanism Between H₂NO^· Radicals and cis-2-Butene[J]. Chem. J. Chinese Universities, doi: .

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Theoretic Studies on the Reaction Mechanism Between H₂NO^· Radicals and cis-2-Butene

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