Thermochemical properties, pathway, and kinetic analysis on the reactions of benzene with OH: An elementary reaction mechanism

Document Type

Article

Publication Date

5-27-2004

Abstract

Quntum Rice-Ramsperger-Kassel (QRRK) theory was used for analyzing the kinetics for the chemical activation reaction of the OH radical with benzene and unimolecular dissociation of the adduct. Reaction path parameters and thermochemical properties were determined by ab initio and density functional calculations. A chemically activated prereactive complex with a shallow well was formed by the addition of OH radical to benzene, which dissociated back to reactants. The prereactive complex had a small effect on the overall kinetics and was considered negligible over the temperature and pressure range.

Identifier

2942564582 (Scopus)

Publication Title

Journal of Physical Chemistry A

External Full Text Location

https://doi.org/10.1021/jp0312823

ISSN

10895639

First Page

4632

Last Page

4652

Issue

21

Volume

108

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