Thermochemical similarities among three reaction systems: Vinyl+O2 - Phenyl+O2 - Dibenzofuranyl+O2

Document Type

Conference Proceeding

Publication Date

5-1-2008

Abstract

It is interesting to study and compare the thermochemical parameters in the vinyl+O2, phenyl+O2 and dibenzofuranyl+O2 chemical activation reaction systems as well as the corresponding peroxy radical and hydroperoxide adduct dissociations. The analogy in C-O and C-H bond energies, well depths, bond type environment and reaction paths in these three reaction systems suggest a corresponding similarity in the initial reaction kinetics of these unsaturated R+O2 reactions. In this study we identify the similarities in thermochemistry, bond energies and reaction kinetics of paths. The similar structures and parameters suggest that calculations on the vinyl system can often serve as surrogate or model for reaction paths and kinetic barriers in the larger phenyl system and the large dibenzofuranyl system for which high-level calculations are difficult. Here the vinyl+O2 and the phenyl+O2 systems can be used as model for the dibenzofuranyl+O2 system.

Identifier

42149157830 (Scopus)

Publication Title

Combustion Science and Technology

External Full Text Location

https://doi.org/10.1080/00102200801894455

e-ISSN

1563521X

ISSN

00102202

First Page

959

Last Page

974

Issue

5

Volume

180

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