Thermochemical and Kinetic Analysis on the Reactions of Neopentyl and Hydroperoxy-Neopentyl Radicals with Oxygen: Part I. OH and Initial Stable HC Product Formation

Document Type

Article

Publication Date

3-11-2004

Abstract

Thermochemical properties for reactants, products, intermediates and transition states in the neopentyl radical with oxygen reaction system are discussed. Density functional calculations are used to evaluate reaction paths and kinetics for neopentyl oxidation. Enthalpies of formation are determined using isodesmic reaction analysis at the CBS-Q composite and density functional levels. The entropies and heat capacities from vibrational, translational and external rotational contributions are calculated using statistical mechanics based on the vibrational frequencies and structures obtained from the density functional study.

Identifier

1842583996 (Scopus)

Publication Title

Journal of Physical Chemistry A

External Full Text Location

https://doi.org/10.1021/jp030667i

ISSN

10895639

First Page

1694

Last Page

1711

Issue

10

Volume

108

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