X-RAY DIFFRACTION STUDY OF PERFLUORO-9,10-DIPHENYLANTHRACENE AND PERFLUORO-9,10-DIPHENYLDIHYDROANTHRACENES

作者：Gatilov Yu V^*; Mezhenkova T V; Karpov V M^*

来源：Journal of Structural Chemistry, 2018, 59(2): 449-454.

DOI：10.1134/S0022476618020282

• perfluoro-9,10-diphenylanthracene
• perfluoro-9,10-diphenyldihydroanthracene
• single crystal X-ray diffraction
• intermolecular interactions
• quantum chemical calculations
• supramolecular architecture

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 degrees. 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 center dot center dot center dot pi interactions and no pi-stacking interactions in the crystals of the studied compounds.

• 出版日期2018-3