Kinetic analysis for HO2 addition to ethylene, propene, and isobutene, and thermochemical parameters of alkyl hydroperoxides and hydroperoxide alkyl radicals

Document Type

Article

Publication Date

12-3-2000

Abstract

The thermodynamic properties of product radicals and transition states were calculated for HO2 addition to primary, secondary, and tertiary carbon-carbon double bond of ethylene, propene, and isobutene using ab initio and density functional calculations. ΔHf°298 for the hydroperoxy alkyl radicals, C·CQ, CC·CQ, C·CQC, C2C·CQ, and C3·CQ were estimated using total energies derived from CBSlqM, CBSlqB, MP4F, and B3LYP311 calculations and group balance isodesmic reactions with ZPVE and thermal correction to 298.15 K. The resulting data were analyzed.

Identifier

0033732231 (Scopus)

Publication Title

Journal of Physical Chemistry A

External Full Text Location

https://doi.org/10.1021/jp993111x

ISSN

10895639

First Page

4997

Last Page

5012

Issue

21

Volume

104

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