Theoretical study of hydrogen abstraction by HO2 radicals from primary straight chain amines CnH2n+1-NH2 (n = 1

Theoretical study of hydrogen abstraction by HO₂ radicals from primary straight chain amines C_nH_2n+1-NH₂ (n = 1–4)

Published:2023 Issue:29 Volume:25 Page:19943-19951
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bao Yi¹,Liu Xiaoyi²^ORCID,He Zezhou³,Shi Jinchun²^ORCID

Affiliation:

1. SiChuan SanLian New Materials Co.,Ltd, China

2. Chengdu Science and Technology Development Center of CAEP, Chengdu, Sichuan 610207, China

3. CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China

Abstract

Hydrogen abstraction reactions by HO2 radicals from four primary amines including methylamine (MA), ethylamine (EA), n-propylamine (PA), and n-butylamine (BA), are investigated and the effect of the functional group on rate constants at different reaction sites is examined.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Sichuan Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01676E

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1. Biofuel Combustion Chemistry: From Ethanol to Biodiesel

2. Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels