AM1 calculation of enthalpies for reactions of radicals with nitrobenzene

Authors
Borisov, IM Mikhailov, DA Akbalina, ZF Komissarov, VD
Citation
Im. Borisov et al., AM1 calculation of enthalpies for reactions of radicals with nitrobenzene, PETR CHEM, 40(5), 2000, pp. 350-352
Citations number
8
Categorie Soggetti
Chemical Engineering
Journal title
PETROLEUM CHEMISTRY
ISSN journal
09655441 → ACNP
Volume
40
Issue
5
Year of publication
2000
Pages
350 - 352
Database
ISI
SICI code
0965-5441(200009/10)40:5<350:ACOEFR>2.0.ZU;2-C
Abstract
Enthalpies of formation of initial and final molecular products and radical intermediates in model reactions of nitrobenzene with HO2., HO., CH3., CH3 O., and CH3O2. were calculated. The enthalpies of reactions of the radicals with PhNO2 were calculated. The obtained data were used to explain the inh ibiting activity of nitrobenzene in oxidation of polyatomic esters.