Theoretical studies on the reaction kinetics of methyl crotonate with hydroxyl radical-Reference-Cited by-同舟云学术

Theoretical studies on the reaction kinetics of methyl crotonate with hydroxyl radical

Published:2018 Issue:2 Volume:2 Page:392-402
ISSN:2398-4902
Container-title:Sustainable Energy & Fuels
language:en
Short-container-title:Sustainable Energy Fuels

Author:

Zhou Xueyao¹²³⁴,Zhai Yitong¹²³⁴,Ye Lili⁵⁶⁷⁴,Zhang Lidong¹²³⁴^ORCID

Affiliation:

1. National Synchrotron Radiation Laboratory

2. University of Science and Technology of China

3. Hefei

4. P. R. China

5. Key Laboratory for Power Machinery and Engineering of MOE

6. Shanghai Jiao Tong University

7. Shanghai 200240

Abstract

The potential energy surfaces (PES) for the reactions of methyl crotonate (MC) with hydroxyl radical, including H-abstraction and OH-addition, were explored by the QCISD(T)/CBS//M062x/6-311++G(d,p) and CBS-QB3 methods, respectively.

Funder

Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Energy Engineering and Power Technology,Fuel Technology,Renewable Energy, Sustainability and the Environment

Link

http://pubs.rsc.org/en/content/articlepdf/2018/SE/C7SE00426E

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