Halogenated Methyl Nitrates, CX3ONO2 (X = F, Cl). A Computational Study of their Properties and Capacity to Act as Sink Compounds in the Troposphere

Quantum mechanical techniques are employed to investigate the structure and stability of halogenated methyl nitrates CX3ONO2 (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 halogen...

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Bibliographic Details
Main Authors: Kosmas, Agnie M, Lesar, Antonija
Format: Conference Proceeding
Language:English
Online Access:Get full text
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Summary:Quantum mechanical techniques are employed to investigate the structure and stability of halogenated methyl nitrates CX3ONO2 (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, CH3ONO2. On the basis of these findings, the significance of alkyl nitrate intermediate formation in the tropospheric oxidation of halocarbons is discussed.
ISSN:0094-243X
DOI:10.1063/1.2836204