High-Pressure Rate Rules for Alkyl + O2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical-Reference-Cited by-同舟云学术

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High-Pressure Rate Rules for Alkyl + O2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical

Published:2011-11-02 Issue:46 Volume:115 Page:13425-13442
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Villano Stephanie M.¹,Huynh Lam K.²,Carstensen Hans-Heinrich¹,Dean Anthony M.¹

Affiliation:

1. Chemical and Biological Engineering Department, Colorado School of Mines, Golden, Colorado 80401, United States

2. International University, Vietnam National University − HCMC and Institute for Computational Science and Technology at HCMC, Vietnam

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp2079204

Reference56 articles.

1. Systematic Computational Study on the Unimolecular Reactions of Alkylperoxy (RO2), Hydroperoxyalkyl (QOOH), and Hydroperoxyalkylperoxy (O2QOOH) Radicals

2. Effects of Olefin Group and Its Position on the Kinetics for Intramolecular H-Shift and HO2 Elimination of Alkenyl Peroxy Radicals

3. Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors

4. Thermochemical Properties, ΔfH°(298), S°(298), and Cp°(T), for n-Butyl and n-Pentyl Hydroperoxides and the Alkyl and Peroxy Radicals, Transition States, and Kinetics for Intramolecular Hydrogen Shift Reactions of the Peroxy Radicals

5. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

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