Gas-phase thermochemistry of polycyclic aromatic hydrocarbons: an approach integrating the quantum chemistry composite scheme and reaction generator-Reference-Cited by-同舟云学术

Gas-phase thermochemistry of polycyclic aromatic hydrocarbons: an approach integrating the quantum chemistry composite scheme and reaction generator

Published:2022 Issue:5 Volume:24 Page:3163-3181
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Minenkova Irina¹,Otlyotov Arseniy A.²,Cavallo Luigi³^ORCID,Minenkov Yury²⁴^ORCID

Affiliation:

1. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow 119071, Russian Federation

2. N. N. Semenov Federal Research Center for Chemical Physics RAS, Kosygina Street 4, 119991 Moscow, Russian Federation

3. KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology, Thuwal-23955-6900, Saudi Arabia

4. Joint Institute for High Temperatures, Russian Academy of Sciences, 13-2 Izhorskaya Street, Moscow 125412, Russian Federation

Abstract

A protocol aimed at reducing the dependence of the calculated gas-phase enthalpies of formation on a particular chemical reaction is introduced. It is further utilized to predict the gas-phase thermochemistry of 113 polycyclic aromatic hydrocarbons.

Funder

King Abdullah University of Science and Technology

Ministry of Science and Higher Education of the Russian Federation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP03702A

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