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

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

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

Otlyotov A, Kurochkin IY, Minenkov Y, Trapp P, Lamm J-H, Girichev GV, Mitzel NW (2022)
Physical Chemistry Chemical Physics.

Zeitschriftenaufsatz | E-Veröff. vor dem Druck | Englisch

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DOI

https://doi.org/10.1039/D2CP04215K

Autor*in

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

Einrichtung

Fakultät für Chemie > Anorganische Chemie und Strukturchemie

Abstract / Bemerkung

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 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 ΔfHmo(g, 298 K) = 759.4 ± 5.9 kJ mol−1 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).

Erscheinungsjahr

2022

Zeitschriftentitel

Physical Chemistry Chemical Physics

ISSN

1463-9076

eISSN

1463-9084

Page URI

https://pub.uni-bielefeld.de/record/2967279

Zitieren

Otlyotov A, Kurochkin IY, Minenkov Y, et al. Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene. Physical Chemistry Chemical Physics. 2022.

Otlyotov, A., Kurochkin, I. Y., Minenkov, Y., Trapp, P., Lamm, J. - H., Girichev, G. V., & Mitzel, N. W. (2022). Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D2CP04215K

Otlyotov, Arseniy, Kurochkin, Ivan Yu., Minenkov, Yury, Trapp, Pia, Lamm, Jan-Hendrik, Girichev, Georgiy V., and Mitzel, Norbert W. 2022. “Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene”. Physical Chemistry Chemical Physics.

Otlyotov, A., Kurochkin, I. Y., Minenkov, Y., Trapp, P., Lamm, J. - H., Girichev, G. V., and Mitzel, N. W. (2022). Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene. Physical Chemistry Chemical Physics.

Otlyotov, A., et al., 2022. Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene. Physical Chemistry Chemical Physics.

A. Otlyotov, et al., “Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene”, Physical Chemistry Chemical Physics, 2022.

Otlyotov, A., Kurochkin, I.Y., Minenkov, Y., Trapp, P., Lamm, J.-H., Girichev, G.V., Mitzel, N.W.: Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene. Physical Chemistry Chemical Physics. (2022).

Otlyotov, Arseniy, Kurochkin, Ivan Yu., Minenkov, Yury, Trapp, Pia, Lamm, Jan-Hendrik, Girichev, Georgiy V., and Mitzel, Norbert W. “Gas-phase equilibrium molecular structures and ab initio thermochemistry of anthracene and rubrene”. Physical Chemistry Chemical Physics (2022).

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