Author(s)

L. Vereecken, J. El Yazal and J. Peeters

Abstract

Hydrogen Bonding in Hydroxy-Alkylperoxy and Hydroxy-Alkoxy Radicals: A Theoretical ab initio Study A contribution to subproject CMD L Vereecken, J El Yazal and J. Peeters Department of Chemistry, University ofLeuven, Celestijnenlaan 200F, B-3001 Leuven-Heverlee, Belgium Introduction (3-hydroxy-alkylperoxy and p-hydroxy-alkoxy radicals are key intermediates in the OH-initiated tropospheric oxidation of (poly-)alkenes, the simplest representative of which is ethene : C2H4 + OH -^- HOCH2CH2OO (1) HOCH2CH2OO + NO-" HOCH2CH2O* + NO: (2) HOCH2CH2O P™™pt/thermai^ CH2OH + CH:O (3) HOCH2CH2O + O2-- HOCH2CHO + HO2 (4) After the attack of OH and the subsequent addition of O:, the resulting peroxy radical can combine with NO, quickly dissociating to NO] and an ethoxy radical.

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