Gas-phase equilibrium molecular structures and <i>ab initio</i> thermochemistry of anthracene and rubrene-Reference-Cited by-同舟云学术

Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene

Published:2022 Issue:47 Volume:24 Page:29195-29204
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Otlyotov Arseniy A.¹,Kurochkin Ivan Yu.²^ORCID,Minenkov Yury¹³,Trapp Pia C.⁴,Lamm Jan-Hendrik⁴^ORCID,Girichev Georgiy V.²,Mitzel Norbert W.⁴^ORCID

Affiliation:

1. N.N. Semenov Federal Research Center for Chemical Physics RAS, Kosygina Street 4, 119991, Moscow, Russia

2. Ivanovo State University of Chemistry and Technology, Research Institute for Thermodynamics and Kinetics of Chemical Processes, Sheremetievsky av. 7, Ivanovo, 153000, Russia

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

4. Universität Bielefeld, Fakultät für Chemie, Lehrstuhl für Anorganische Chemie und Strukturchemie, Center for Molecular Materials CM2, Universitätsstraße 25, Bielefeld, D-33615, Germany

Abstract

Gas-phase structures of anthracene and rubrene were experimentally determined by gas electron diffraction and its enthalpy of formation was derived from DLPNO-CCSD(T) calculations to resolve the discrepancy in its experimental counterparts.

Funder

Russian Science Foundation

Deutsche Forschungsgemeinschaft

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/D2CP04215K

Reference70 articles.

1. Oligo(2,6-anthrylene)s: Acene–Oligomer Approach for Organic Field-Effect Transistors

2. Self-Assembly and Electronics of Dipolar Linear Acenes