X-Ray Diffraction Study of Perfluoro- 9,10-Diphenylanthracene and Perfluoro- 9,10-Diphenyldihydroanthracenes

Yu V. Gatilov, T. V. Mezhenkova, V. M. Karpov

Research output: Contribution to journalArticlepeer-review

Abstract

The molecular and crystal structure of perfluoro-9,10-diphenylanthracene and its perfluorinated dihydro derivatives (9,10-diphenyl-1,4-dihydroanthracene, 9,10-diphenyl-2,9-dihydroanthracene, and cis,trans- 9,10-diphenyl-9,10-dihydroanthracenes) is determined by single crystal X-ray diffraction. 9,10-Diphenyl- 2,9-dihydroanthracene is analyzed in cocrystal with 9,10-diphenyl-1,4-dihydroanthracene (2:1). It is shown that in the studied compounds the angles between the planes of the phenyl rings and the anthracene core are close to 90°. According to the DFT/B3LYP/6-31G(d) calculations, 9,10-diphenyl-1,4-dihydroanthracene is most thermodynamically stable among the studied dihydroanthracenes. There are C–F…π interactions and no π-stacking interactions in the crystals of the studied compounds.

Original languageEnglish
Pages (from-to)449-454
Number of pages6
JournalJournal of Structural Chemistry
Volume59
Issue number2
DOIs
Publication statusPublished - 1 Mar 2018

Keywords

  • intermolecular interactions
  • perfluoro-9,10-diphenylanthracene
  • perfluoro-9,10-diphenyldihydroanthracene
  • quantum chemical calculations
  • single crystal X-ray diffraction
  • supramolecular architecture
  • SYSTEM
  • ELECTRON
  • MOBILITY
  • CRYSTAL-STRUCTURE
  • ATOM
  • LIGHT-EMITTING-DIODES
  • ORGANIC SEMICONDUCTOR
  • FLUORINE
  • TRANSPORT PROPERTY

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