Kinetic and thermodynamic pathway analysis and elementary reaction mechanism for atmospheric reactions of benzene and toluene

Document Type

Conference Proceeding

Publication Date

12-1-2002

Abstract

Photochemical oxidation of aromatic hydrocarbons, such as benzene and toluene is a challenging problem to understand in the chemistry of reactive hydrocarbons in the troposphere. Thermochemistry, reaction path analysis, reaction barriers, and Arrhenius A factors of elementary reaction steps were calculated using ab-initio, density functional, and composite methods in computational chemistry. Reactions of OH addition to the aromatic ring to form the corresponding cyclohexadienyl adducts; unimolecular reactions of the hydroxyl-cyclohexadienyl adducts; reaction with O2; O2-cyclohexadienyl adducts in addition to a disproportionation reaction resulting in reformation of the aromatic ring + HO2; peroxy radical attach at unsaturated sites forming bicyclics were presented. High Pressure limit kinetic parameters were obtained from the calculation results using canonical Transition State Theory. Results from an elementary reaction mechanism, with all reactions reversible, were compared to experimental data on stable products. All calculations were performed using the Gaussian 94 program suite. This is an abstract of a paper presented at the 223rd ACS National Meeting (Orlando, FL 4/7-11/2002).

Identifier

23844434466 (Scopus)

Publication Title

ACS Division of Environmental Chemistry Preprints

ISSN

00933066

First Page

668

Last Page

673

Issue

1

Volume

42

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