Global and local interactions in the structure of crystalline 7-(diethylamino)-2-(2-oxo-2H-chromen-3-yl)chromenium perchlorate

Beata Zadykowicz , Michał Wera , Edward V. Sanin , Alexander I. Novikov , Alexander D. Roshal , Artur Sikorski , Piotr Storoniak , Jerzy Błażejowski


Computational methods were used to calculate the crystal lattice energy reflecting global interactions, pre- dominantly long-range electrostatic interactions between ions, as well as the energy of selected specific local C–H ... O, C–H ... π and π ... π interactions found in synthesized 7-(di- ethylamino)-2-(2-oxo-2 H -chromen-3-yl)chromenium per- chlorate, the structure of which was determined by X-ray crystallography. Local interactions occurring between specific sites of molecules, amounting to a few tens of kJ mol - 1 , most likely account for the mutual arrangement of molecular ions, whereas global ones, exceeding half-a- thousand kJ mol - 1 , are responsible for the thermodynamic stability of the compound investigated in the crystalline solid phase, whose potential applications are briefly outlined.
Author Beata Zadykowicz PBL
Beata Zadykowicz,,
- Laboratory of Luminescence Research
, Michał Wera PK
Michał Wera,,
- Pracownia Krystalochemii
, Edward V. Sanin
Edward V. Sanin,,
, Alexander I. Novikov
Alexander I. Novikov,,
, Alexander D. Roshal
Alexander D. Roshal,,
, Artur Sikorski PK
Artur Sikorski,,
- Pracownia Krystalochemii
, Piotr Storoniak PSB
Piotr Storoniak,,
- Laboratory of Biological Sensitizers
, Jerzy Błażejowski PRiS
Jerzy Błażejowski,,
- Laboratory of Rentgenography and Spectroscopy
Journal seriesStructural Chemistry, ISSN 1040-0400
Issue year2016
Publication size in sheets0.6
Keywords in English2-(coumarinyl)chromenium salt, crystal engineering and structure, thermodynamics and features of global and local interactions, spectral properties
Languageen angielski
LicenseOther; published final; Uznanie Autorstwa (CC-BY); with publication
Score (nominal)25
ScoreMinisterial score = 25.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 25.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 1.582 (2) - 2016=1.372 (5)
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