Theoretical Study on the Reaction Mechanism of (CH3)3C+NO2

Abstract

Abstract: The reaction mechanism of (CH₃)₃C· radical with NO₂ is theoretically investigated at the B3LYP/6-31G^* level. The results show that the reaction is a multi-channel reaction in singlet state and triplet state with different products, and the reaction occurs more easily in single state than in triplet state. To the open system, such as atmosphere, the reaction of (CH₃)₃C +NO₂ mostly produces the stable complex (CH₃)₃CONO and (CH₃)₃CNO₂ at a normal temperature, which could play a role in eliminating air pollution.

Key words: Reaction mechanism, Radical, B3LYP, NO₂

CLC Number:

O641

TrendMD:

SUN Cheng-Ke, ZHAO Hong-Mei, Liu Kun, Li Zong-He . Theoretical Study on the Reaction Mechanism of (CH₃)₃C+NO₂[J]. Chem. J. Chinese Universities, 2004, 25(11): 2086.

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Theoretical Study on the Reaction Mechanism of (CH₃)₃C+NO₂

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