Abstract
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.
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