Abstract: An X-ray study of the crystals of bicyclic compounds containing fluorinated aromatic and nonfluorinated heteroaromatic rings, 5,6,7,8-tetrafluoroquinoline, 5,6,8-trifluoroquinoline, 5,7-difluoroquinoline, 5,7,8-trifluoro-2-phenylquinoline, and 5,7,8-trifluoro-6-trifluoromethylquinoline, was carried out. The basic supramolecular motifs and the underlying intermolecular interactions that control the lattice structure of these compounds were investigated. B3LYP DFT quantum-chemical calculations (6-311G(d,p) basis set) and the topological analysis of the electron density distribution in terms of Bader's QTAIM theory were performed for the compounds. It is shown that the intermolecular interactions in question, traditionally regarded as nonvalent interactions, are related, to a definite extent, to the formation of very weak covalent chemical bonds in the intermolecular space due to the overlap of the "tails" of the molecular wave functions.

Cite: Bagryanskaya I.Y. , Grishina M.A. , Safina L.Y. , Selivanova G.A. , Potemkin V.A. , Gatilov Y.V.
X-ray and quantum-topological studies of intermolecular interactions in partially fluorinated quinoline crystals
Journal of Structural Chemistry. 2008. V.49. N5. P.901-908. DOI: 10.1007/s10947-008-0155-8 WOS Scopus РИНЦ

ArticleLinkType.TRANSLATED_TO_ORIGINAL: Багрянская И.Ю. , Гришина М.А. , Сафина Л.Ю. , Селиванова Г.А. , Потемкин В.А. , Гатилов Ю.В.
Рентгеноструктурные и квантово-топологические исследования межмолекулярных взаимодействий в кристаллах частично фторированных хинолинов
Журнал структурной химии (J STRUCT CHEM+). 2008. Т.49. №5. С.933-941. РИНЦ

Dates:

Published print:	Sep 1, 2008
Published online:	Nov 19, 2008

Identifiers:

Web of science	WOS:000261030800017
Scopus	2-s2.0-56449118342
Elibrary	13565693
OpenAlex	W2021771042

Altmetrics: