A multiconfigurational scf study of the transformation of methylene peroxide to dioxirane Intermediates in the ozonolysis of ethylene
1981; Elsevier BV; Volume: 79; Issue: 3 Linguagem: Inglês
10.1016/0009-2614(81)85005-1
ISSN1873-4448
AutoresGunnar Karlström, Björn O. Roos,
Tópico(s)Molecular Junctions and Nanostructures
ResumoThe transformation of methylene peroxide to dioxirane, molecules of importance for understanding the mechanism of ozonolysis of ethylene, has been studied with ab initio MC SCF calculations. The results, an exothermicity of 106 kJ/mol and reaction barrier of 90 kJ/mol, support the Criegee mechanism for liquid-phase ozonolysis and the idea that dioxirane is important for gas-phase ozonolysis of ethylene.
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