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Quantum mechanical studies of isomeric and conformeric structures of methyl‐chloro‐peroxide
Author(s) -
Drougas Evangelos,
Kosmas Agnie M.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20012
Subject(s) - chemistry , isomerization , peroxide , chlorine atom , adduct , ab initio , radical , chlorine , photochemistry , computational chemistry , quantum chemistry , ab initio quantum chemistry methods , potential energy surface , transition state , methyl radical , medicinal chemistry , reaction mechanism , organic chemistry , catalysis , molecule
Ab initio quantum mechanical studies are carried out for the isomeric structures and the torsional potential of methyl‐chloro‐peroxide. These species are important intermediates in the atmospheric reactions of methyl, methoxy, and methylperoxy radicals with chlorine dioxide, chlorine monoxide, and atomic chlorine, respectively. The calculations indicate that the peroxide form, CH 3 OOCl, with a skew geometry for C, O, O, and Cl atoms, is the lowest minimum energy structure followed by CH 3 OClO. The CH 3 ClO 2 adduct is found to be much higher in energy. The calculated isomerization barriers are found to be relatively high to permit possible interconversion pathways. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004