(CH_3)_3C+NO_2反应机理的理论研究

Theoretical Study on the Reaction Mechanism of (CH_3)_3C+NO_2

用量子化学密度泛函方法 ,在 B3 LYP/6-3 1 G* 水平下研究了叔丁基自由基 ( CH3) 3C和 NO2 气体的反应机理 .研究表明 ,该反应是在单、三态势能面上的多通道反应 .不同反应通道的产物不同 ,单态下反应更容易发生 .常温下对于一个敞开体系 (例如在大气当中 ) ,( CH3) 3C自由基和 NO2 作用主要生成比较稳定的化合物 ( CH3) 3CONO和 ( CH3) 3CNO2 .这对于消除大气污染起到一定的作用 .

The reaction mechanism of (CH 3) 3C· radical with NO 2 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 (CH 3) 3C +NO 2 mostly produces the stable complex (CH 3) 3CONO and (CH 3) 3CNO 2 at a normal temperature, which could play a role in eliminating air pollution.