Theoretical study on the reaction mechanisms of CH3ONO with F, Cl and Br atoms

The reaction mechanisms of CH3ONO with halogen atoms (F, Cl and Br) were investigated using density functional theory. The calculated results show that halogen atoms can react with cis-CH3ONO and trans-CH3ONO by attacking the C, H and O atoms connected to the methoxy group in CH3ONO. The lowest-energy pathway for the reactions is that in which the halogen atom attacks the H atom in CH3ONO and the free energy barriers are increased as the electronegativity of the halogen atom decreases.