Theoretical study on the reaction mechanism of (CH3)3C+NO2

The reaction mechanism of (CH3)(3)C-. 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)(3)C + NO2 mostly produces the stable complex (CH3)(3)CONO and (CH3)(3)CNO2 at a normal temperature, which could play a role in eliminating air pollution.