An extensive theoretical study on the thermochemistry of aromatic compounds: from electronic structure to group additivity values-Reference-Cited by-同舟云学术

An extensive theoretical study on the thermochemistry of aromatic compounds: from electronic structure to group additivity values

Published:2022 Issue:31 Volume:24 Page:18582-18599
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhu Shan¹^ORCID,Xiong Zhuofan¹,Zhou Chong-Wen¹²^ORCID

Affiliation:

1. School of Energy and Power Engineering, Beihang University, Beijing 100191, P. R. China

2. Combustion Chemistry Centre, School of Chemistry, Ryan Institute, National University of Ireland, Galway H91TK33, Ireland

Abstract

An extensive and reliable database of the thermodynamic properties of C6–C12 aromatic molecules is constructed by using quantum chemistry calculations.

Funder

National Science and Technology Major Project

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/D2CP01459A

Reference104 articles.

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4. E.Goos , A.Burcat and B.Ruscic , Extended Third Millennium Ideal Gas and Condensed Phase Thermochemical Database, 2010

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