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

Arseniy A. Otlyotov; Ivan Yu. Kurochkin; Yury Minenkov; Pia C. Trapp; Jan-Hendrik Lamm; Georgiy V. Girichev; Norbert W. Mitzel

doi:10.1039/D2CP04215K

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

Arseniy A. Otlyotov,^a Ivan Yu. Kurochkin,

^b Yury Minenkov,^ac Pia C. Trapp,^d Jan-Hendrik Lamm,

^d Georgiy V. Girichev^b and Norbert W. Mitzel

*^d

Author affiliations

* Corresponding authors

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

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

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

^d Universität Bielefeld, Fakultät für Chemie, Lehrstuhl für Anorganische Chemie und Strukturchemie, Center for Molecular Materials CM2, Universitätsstraße 25, Bielefeld, Germany
E-mail: mitzel@uni-bielefeld.de

Abstract

Semi-experimental gas-phase structures of anthracene and rubrene (5,6,11,12-tetraphenyltetracene) were determined by means of gas electron diffraction (GED). The use of the flexible restraints in the refinement of the GED data successfully resolves non-equivalent C–C bond lengths. The tetracene core of an isolated rubrene molecule was found to exhibit a twist distortion of about 18°; this is less than DFT calculations predict (30–40°). The modified Feller–Peterson–Dixon method in conjunction with high-level DLPNO-CCSD(T) calculations was employed to resolve the discrepancy between the available experimental gas-phase enthalpies of formation for rubrene. The theoretical value of Image ID:d2cp04215k-t1.gif meets its recent experimental counterpart (765.6 ± 8.4 kJ mol⁻¹) and is in strong disagreement with the previous estimation (882 kJ mol⁻¹).

Supplementary files

Article information

DOI: https://doi.org/10.1039/D2CP04215K
Article type: Paper
Submitted: 09 Sep 2022
Accepted: 18 Nov 2022
First published: 21 Nov 2022

Download Citation

Phys. Chem. Chem. Phys., 2022,24, 29195-29204

Permissions

Request permissions

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

A. A. Otlyotov, I. Yu. Kurochkin, Y. Minenkov, P. C. Trapp, J. Lamm, G. V. Girichev and N. W. Mitzel, Phys. Chem. Chem. Phys., 2022, 24, 29195 DOI: 10.1039/D2CP04215K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Physical Chemistry Chemical Physics

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements