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

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

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2018, Том: 59, Номер: 2, Страницы: 449-454 Страниц : 6 DOI: 10.1134/S0022476618020282

Ключевые слова

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

Авторы

Gatilov Yu, V ^1,2 , Mezhenkova T., V ¹ , Karpov V.M. ¹

Организации

1	(Данные Web of science) Russian Acad Sci, Siberian Branch, Vorozhtsov Inst Organ Chem, Novosibirsk, Russia
2	(Данные Web of science) Novosibirsk State Univ, Novosibirsk, Russia

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.

Gatilov Y.V. , Mezhenkova T.,.V. , Karpov V.M.
X-RAY DIFFRACTION STUDY OF PERFLUORO-9,10-DIPHENYLANTHRACENE AND PERFLUORO-9,10-DIPHENYLDIHYDROANTHRACENES
Journal of Structural Chemistry. 2018. V.59. N2. P.449-454. DOI: 10.1134/S0022476618020282 WOS Scopus РИНЦ

Гатилов Ю.В. , Меженкова Т.В. , Карпов В.М.
РЕНТГЕНОСТРУКТУРНОЕ ИССЛЕДОВАНИЕ ПЕРФТОР-9,10-ДИФЕНИЛАНТРАЦЕНА И ПЕРФТОР-9,10-ДИФЕНИЛДИГИДРОАНТРАЦЕНОВ
Журнал структурной химии (J STRUCT CHEM+). 2018. Т.59. №2. С.461-466. DOI: 10.26902/JSC20180228 РИНЦ

Опубликована в печати:	1 мар. 2018 г.
Опубликована online:	3 июл. 2018 г.

Web of science	WOS:000434477700028
Scopus	2-s2.0-85048220873
РИНЦ	35755641
OpenAlex	W2806627864