Quantum Mechanical Studies of Isomeric and Conformeric Structures of Methyl-Chloro-Peroxide
(EN)
E. Drougas,
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
E. Drougas,
(EN)
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, CH3OOCl, with a skew geometry for C, O, O, and Cl atoms, is the lowest minimum energy structure followed by CH3OClO. The CH3ClO2 adduct is found to be much higher in energy. The calculated isomerization barriers are found to be relatively high to permit possible interconversion pathways.
(EN)
