Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation-Reference-Cited by-同舟云学术

Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation

Published:2020-10-30 Issue:22 Volume:11 Page:9621-9628
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Cavallotti Carlo¹^ORCID,De Falco Carlo²,Pratali Maffei Luna¹,Caracciolo Adriana³,Vanuzzo Gianmarco³,Balucani Nadia³^ORCID,Casavecchia Piergiorgio³^ORCID

Affiliation:

1. Dipartimento di Chimica, Materiali e Ingegneria Chimica “Giulio Natta”, Politecnico di Milano, 20131 Milano, Italy

2. Dipartimento di Matematica, Politecnico di Milano, 20131 Milano, Italy

3. Laboratory of Molecular Processes in Combustion, Department of Chemistry, Biology and Biotechnologies, University of Perugia, 06123 Perugia, Italy

Funder

Universit? degli Studi di Perugia

Ministero dell'Istruzione, dell'Universit? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c02866

Reference44 articles.

1. Products of the Benzene + O(3P) Reaction

2. The high-temperature oxidation of aromatic hydrocarbons

3. Interstellar chemistry: oxygen and its influence on complex molecule formation and complex molecules containing oxygen in dark clouds

4. Theoretical Reinvestigation of the O(3P) + C6H6 Reaction: Quantum Chemical and Statistical Rate Calculations

5. A wide range kinetic modeling study of pyrolysis and oxidation of benzene

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