Реферат: Phenanthrene-9,10-dicarbonitriles show various luminescence behaviour in solution and in the solid state. Aggregation patterns of phenanthrene-9,10-dicarbonitriles govern their luminescent properties in the solid state. Single crystal structures of phenanthrene-9,10-dicarbonitriles showed head-to-tail intraplane (or quasi-intraplane) intermolecular interactions and π-stacking patterns with eclipsing of molecules when viewed orthogonal to the stacking plane. The π-stacking interactions were detected in the X-ray structures of phenanthrene-9,10-dicarbonitriles and studied by DFT calculations at the M06–2X/6–311++G(d,p) level of theory and topological analysis of the electron density distribution within the framework of QTAIM method. The estimated strength of the C⋯C contacts responsible for the π-stacking interactions is 0.6–1.1 kcal/mol. The orientation of molecules in crystals depends on the substituents in phenanthrene-9,10-dicarbonitriles. Distinct molecular orientation and packing arrangements in crystalline phenanthrene-9,10-dicarbonitriles ensured perturbed electronic communication among the nearest and non-nearest molecules through an interplay of excimer and dipole couplings. As a result, the intermolecular interactions govern the solid state luminescence of molecules.

Библиографическая ссылка: Afanasenko A.M. , Novikov A.S. , Chulkova T.G. , Grigoriev Y.M. , Kolesnikov I.E. , Selivanov S.I. , Starova G.L. , Zolotarev A.A. , Vereshchagin A.N. , Elinson M.N.
Intermolecular interactions-photophysical properties relationships in phenanthrene-9,10-dicarbonitrile assemblies
Journal of Molecular Structure. 2020. V.1199. 126789 . DOI: 10.1016/j.molstruc.2019.07.036 WOS Scopus OpenAlex

Идентификаторы БД:

Web of science:	WOS:000492858500069
Scopus:	2-s2.0-85071720178
OpenAlex:	W2970648201

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БД	Цитирований
OpenAlex	10
Scopus	10

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