Theoretical studies on the initial reaction kinetics and mechanisms of p-, m- and o-nitrotoluene-Reference-Cited by-同舟云学术

Theoretical studies on the initial reaction kinetics and mechanisms of p-, m- and o-nitrotoluene

Published:2021 Issue:8 Volume:23 Page:4658-4668
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Meng¹²³⁴^ORCID,Liao Caiyue¹²³⁴,Tang Chenglong¹²³⁴,Zhang Peng⁵⁶⁷⁸^ORCID,Huang Zuohua¹²³⁴,Li Jianling⁹¹⁰¹¹¹²

Affiliation:

1. State Key Laboratory of Multiphase Flow in Power Engineering

2. Xi’an Jiaotong University

3. Xi’an

4. People's Republic of China

5. Department of Mechanical Engineering

6. The Hong Kong Polytechnic University

7. Hung Hom

8. Hong Kong

9. School of Power and Energy

10. Northwestern Polytechnical University

11. Xi’an 710072

12. P. R. China

Abstract

Direct bond dissociations of C–NO₂ are dominant at high temperatures for p- and m-nitrotolune, while O transfer are predominant at low to intermediate temperatures. For o-nitrotoluene, the H atom migration and C–NO₂ bond dissociation are important.

Funder

National Natural Science Foundation of China

China Scholarship Council

University Grants Committee

National Safety Academic Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05935H

Reference40 articles.

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4. The binding and fluorescence quenching efficiency of nitroaromatic (explosive) vapors in fluorescent carbazole dendrimer thin films

5. Theoretical prediction of electric spark sensitivity of nitroaromatic energetic compounds based on molecular structure

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