Attractive dispersion interactions versus steric repulsion of tert-butyl groups in the crystal packing of a D3h-symmetric tris(quinoxalinophenanthrophenazine)

• Verfasst von: Kohl, Bernd [VerfasserIn]
• Verfasst von: Bohnwagner, Mercedes V. [VerfasserIn]
• Verfasst von: Rominger, Frank [VerfasserIn]
• Verfasst von: Wadepohl, Hubert [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Verfasst von: Mastalerz, Michael [VerfasserIn]
• Titel: Attractive dispersion interactions versus steric repulsion of tert-butyl groups in the crystal packing of a D3h-symmetric tris(quinoxalinophenanthrophenazine)
• Verf.angabe: Bernd Kohl, Mercedes V. Bohnwagner, Frank Rominger, Hubert Wadepohl, Andreas Dreuw, and Michael Mastalerz
• Umfang: 10 S.
• Fussnoten: First published: 2 December 2015 ; Im Titel sind die Zeichen "3h" tiefgestellt ; Gesehen am 05.12.2017
• Titel Quelle: Enthalten in: Chemistry - a European journal
• Jahr Quelle: 2016
• Band/Heft Quelle: 22(2016), 2, S. 646-655
• ISSN Quelle: 1521-3765
• DOI: doi:10.1002/chem.201503863
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566034426

Abstract

The crystalline packing of a π-extended D3h-symmetric triptycene reveals a particular π stacking motif with an almost-eclipsed arrangement of adjacent π planes despite the steric repulsion of tert-butyl substituents. Four model compounds were analyzed by using single-crystal X-ray diffraction and theoretical calculations to study the influence of dispersion interactions of molecular parts and understand the relationship between the molecular structure and this unique packing motif.