Peroxy ethoxyformyl nitrate, CH3CH2OC(O)OONO2. Spectroscopic and thermal characterization

Synthesis of CH3CH2OC(O)OONO2 was carried out from the photolysis of a mixture of ethyl formate (CH3CH2OC(O)H), Cl2, NO2, and O2 at 253 K using UV radiation. It was characterized by IR, UV spectroscopy, and mass spectrometry. Thermal decomposition was studied between 279 and 301 K, at total pressures of 1 atm. The pressure dependence of the reaction rate constant was studied at 298 K from 7 to 1000 mbar. The activation energy was determined at a total pressure of 1 atm, ensuring that kinetic studies were performed in the high pressure limit. The DFT method [B3LYP/6.31++G(d,p)] was used to identify the most stable rotamer as well as its geometric parameters and energetics. m temperature, CH3CH2OC(O)OONO2 is stable for several days in the gas state, as revealed by its measured lifetime. The atmospheric implications of this finding are discussed.