On-the-fly kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by methyl/ethyl radicals-Reference-Cited by-同舟云学术

On-the-fly kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by methyl/ethyl radicals

Published:2018 Issue:36 Volume:20 Page:23578-23592
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mai Tam V.-T.¹²³⁴⁵^ORCID,Ratkiewicz Artur⁶⁷⁸^ORCID,Le An⁹⁵³,Duong Minh v.¹²³^ORCID,Truong Thanh N.¹⁰¹¹¹²¹³^ORCID,Huynh Lam K.⁹⁵³^ORCID

Affiliation:

1. Institute for Computational Science and Technology

2. Ho-Chi-Minh City

3. Vietnam

4. University of Science

5. Vietnam National University – HCMC

6. Institute of Chemistry

7. University of Bialystok

8. Poland

9. International University

10. Department of Chemistry

11. University of Utah

12. Salt Lake City

13. USA

Abstract

This work provides a rigorous procedure, within the framework of the Reaction Class Transition State Theory and the Structure–Activity Relationship for predicting reliable thermal rate constants on-the-fly for hydrogen abstraction by methyl/ethyl from PAHs in 300–3000 K.

Funder

Viet Nam National University Ho Chi Minh City

National Foundation for Science and Technology Development

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP03718C

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1. Big Is Beautiful−“Aromaticity” Revisited from the Viewpoint of Macromolecular and Supramolecular Benzene Chemistry

2. Cyclopentadiene Annulated Polycyclic Aromatic Hydrocarbons: Investigations of Electron Affinities