Thermodynamic properties of the species resulting from the phenyl radical with O2 reaction system

Document Type

Article

Publication Date

9-1-2008

Abstract

Phenyl radicals are formed in combustion and oxidation systems by abstraction of the phenyl-hydrogen from benzene or aromatics by active radical species and by oxidation and thermal reactions of the benzylic carbon on alkyl-substituted aromatics. The reaction of phenyl with O2 leads to chain-branching reactions and a number of unsaturated oxygenated hydrocarbon intermediates that may need to be included in detailed combustion models. Thermochemical parameters and structures on important species resulting from the phenyl radical + O2 association and reaction are reported in this study. Enthalpies, Δf H2980, of a series of stable molecules, radicals, and transition state structures are calculated using ab initio (G3MP2B3 and G3) and density functional (DFT, B3LYP/6-311g(d,p) calculations, group additivity (GA), and literature data. The ab initio and density functional calculations are combined with isodesmic reaction analysis, whenever possible, to improve the accuracy of the enthalpy values. Entropies, Sf2980. and heat capacities, Cpf 298 (T), are calculated using density functional calculations, group additivity, and literature data. © 2008 Wiley Periodicals, Inc.

Identifier

42149185925 (Scopus)

Publication Title

International Journal of Chemical Kinetics

External Full Text Location

https://doi.org/10.1002/kin.20311

e-ISSN

10974601

ISSN

05388066

First Page

583

Last Page

604

Issue

9

Volume

40

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