Atmospheric degradation of n-butyl formate in the presence of O2 and NO2

Abstract

The mechanism for the chlorine initiated oxidation reaction of n-butyl formate has been determined in the presence and absence of NO2. Chlorine atoms initiate the oxidation at five different sites of the molecule, leading to the formation of carbonylic and dicarbonilic species, nitrates, and a new peroxynitrate. The detailed list includes HC(O)OH, CH3CH2C(O)H, CH3CH2CH2C(O)H, HC(O)CH2CH2CH2OC(O)H, CH3C(O)CH2CH2OC(O)H, CH3CH2C(O)CH2OC(O)H, CH3CH2CH2C(O)OC(O)H, CH3CH2CH2CH2OC(O)OONO2, CH3CH2CH2CH2ONO2, and CH3CH2CH2ONO2. The complete set of products is discussed and compared with those obtained from other formates. A comparison between experimental results and those obtained using SAR (Structure-Activity Relationship) methods was performed.