An <i>ab initio</i> kinetics study on 2-methyl-2-butanol oxidation induced by ˙OH radicals-Reference-Cited by-同舟云学术

An ab initio kinetics study on 2-methyl-2-butanol oxidation induced by ˙OH radicals

Published:2022 Issue:41 Volume:24 Page:25337-25346
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Guo Shuyan¹,Zhu Yuxiang²,Zhao Hao¹,Zhou Chong-Wen²³^ORCID

Affiliation:

1. College of Engineering, Peking University, Beijing 100871, P. R. China

2. School of Energy and Power Engineering, Beihang University, Beijing 100191, P. R. China

3. Combustion Chemistry Centre, School of Biological and Chemical Science, Ryan Institute, University of Galway, Galway H91TK33, Ireland

Abstract

Rate constants and thermochemical data for H-atom abstraction reactions from 2-methyl-2-butanol by hydroxyl radicals and the subsequent β-scission reactions of the product radicals were calculated.

Funder

National Science and Technology Major Project

Sinopec Ministry of Science and Technology Basic Prospective Research Project

Beihang University

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02164A

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