Halogenated Methyl Nitrates, CX_3ONO_2 (X=F, Cl). A Computational Study of their Properties and Capacity to Act as Sink Compounds in the Troposphere

摘要

Quantum mechanical techniques are employed to investigate the structure and stability of halogenated methyl nitrates CX_3ONO_2 (X=F, Cl). The calculations indicate the severe influence of the halogen electron withdrawing effect on the structural parameter changes and the stabilization of the halogenated species compared to the plain methyl analogue, CH_3ONO_2. On the basis of these findings, the significance of alky1 nitrate intermediate formation in the tropospheric oxidation of halocarbons is discussed.