Supramolecular synthons in crystals of partially fluorinated fused aromatics: 1,2,3,4-Tetrafluoronaphthalene and its aza-analogue 1,3,4-trifluoroisoquinoline Научная публикация
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Journal of Fluorine Chemistry
ISSN: 0022-1139 |
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| Вых. Данные | Год: 2005, Том: 126, Номер: 9-10, Страницы: 1281-1287 Страниц : 7 DOI: 10.1016/j.jfluchem.2005.06.011 | ||||
| Ключевые слова | aromatic interactions; stacking interactions; crystal engineering; supramolecular synthons; X-ray structures | ||||
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Реферат:
From X-ray diffraction data, the crystal lattice of 1,2,3,4-tetrafluoronaphthalene 1 is composed of infinite pi-stacks revealing pi-pi interactions of the arene-arene, arene-polyfluoroarene and polyfluoroarene-polyfluoroarene types. On replacement of the C2-F fragment of 1 by a N atom (i.e. in going from 1 to 1,3,4-trifluoroisoquinoline 2) the enlarged offset of neighboring molecules within the stacks excludes their pi-pi interactions, and only the F-...pi interaction of fluorine atom of the C1-F bond of one molecule with hydrocarbon ring of another is observed. Networks of shortened C-(FH)-H-...-C (1 and 2) and (NH)-H-...-C (2) contacts also contribute to supramolecular tectonics of the crystals. Quantum chemical calculations at the PBE/cc-pVTZ level of theory on dimers of 1 and 2 result in geometries somewhat different from those observed in the solid state. (c) 2005 Elsevier B.V. All rights reserved.
Библиографическая ссылка:
Bagryanskaya I.
, Gatilova Y.
, Maksimov A.
, Platonov V.
, Zibarev A.
Supramolecular synthons in crystals of partially fluorinated fused aromatics: 1,2,3,4-Tetrafluoronaphthalene and its aza-analogue 1,3,4-trifluoroisoquinoline
Journal of Fluorine Chemistry. 2005. V.126. N9-10. P.1281-1287. DOI: 10.1016/j.jfluchem.2005.06.011 WOS Scopus РИНЦ OpenAlex
Supramolecular synthons in crystals of partially fluorinated fused aromatics: 1,2,3,4-Tetrafluoronaphthalene and its aza-analogue 1,3,4-trifluoroisoquinoline
Journal of Fluorine Chemistry. 2005. V.126. N9-10. P.1281-1287. DOI: 10.1016/j.jfluchem.2005.06.011 WOS Scopus РИНЦ OpenAlex
Даты:
| Опубликована в печати: | 1 окт. 2005 г. |
Идентификаторы БД:
| Web of science: | WOS:000232818200003 |
| Scopus: | 2-s2.0-26444443067 |
| РИНЦ: | 13481655 |
| OpenAlex: | W2078747429 |