The self-reaction of methylperoxy radicals: A theoretical study

 
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2006 (EN)
The self-reaction of methylperoxy radicals: A theoretical study (EN)

Abraham F. Jalbout, (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Abraham F. Jalbout, (EN)

The global potential energy surfaces of the (CH3O2)2 system have been calculated at the B3LYP/6-311G(d,p) level of theory. The results show that the most stable intermediate out of the nine possible open chain and cyclic dimers of CH3O2 is the singlet (CH3O2)2 chain-structure with C1 symmetry, which lies 5.36 kcal/mol below the reactants. The transition states for the production of CH3O + CH3O + O2 and CH3OOCH3 + O2 have been calculated at the same level of theory in order to fully explore the potential energy surface for this reaction. (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Physics Letters (EN)

English

2006


Elsevier (EN)



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