Issue 14, 2003
From the journal:

Physical Chemistry Chemical Physics

Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O + BrO reaction

Demetrios K. Papayannis,a   Vasilios S. Melissasb  and  Agnie M. Kosmas*b  

* Corresponding authors

a Department of Science and Technology of Materials, University of Ioannina, Ioannina, Greece

b Department of Chemistry, University of Ioannina, Ioannina, Greece
E-mail: amylona@cc.uoi.gr

Abstract

Ab initio quantum mechanical methods are employed to study methyl bromoperoxide and its isomers which are interesting intermediates in the reaction between methoxy radicals and bromine monoxide. Structural parameters, harmonic frequencies and relative energetics are calculated for all isomeric and conformeric forms. The CH3OOBr isomer is found to be the lowest energy structure followed by CH3OBrO while CH3BrO2 lies much higher in energy. The role of these isomers in the mechanism of the reaction CH3O + BrO is examined. Several transition state structures for the most important reaction channels are also investigated.

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Article information

DOI
https://doi.org/10.1039/B302666N
Article type
Paper
Submitted
07 Mar 2003
Accepted
29 May 2003
First published
20 Jun 2003

Phys. Chem. Chem. Phys., 2003,5, 2976-2980

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Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O + BrO reaction

D. K. Papayannis, V. S. Melissas and A. M. Kosmas, Phys. Chem. Chem. Phys., 2003, 5, 2976 DOI: 10.1039/B302666N

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