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

The reaction mechanism of (CH 3 ) 3 CO with CO has been theoretically investigated using den-sity-functional theory (DFT) calculations at B3LYP/6-31G * level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31++G ** level. The results show that the reaction is multi-channel and the reaction of (CH 3 ) 3 CO radical with CO mostly produces (CH 3 ) 3 C + CO 2 . The reaction could play a role in eliminating air pollution.