Theoretical mechanistic study on the radical-molecule reaction of CH2OH with NO2

The complex singlet potential energy surface for the reaction of CH2OH with NO2 is explored theoretically and the initial association between CH2OH and NO2 is found to be the carbon-to-nitrogen approach forming an adduct with no barrier, followed by C-N bond rupture. A mechanistic comparison is made with the reactions CH3+NO2and CH3O+NO2, to understand the mechanism of the reaction and NO2 combustion chemistry.