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
AbstractComputational 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.
|Journal series||Structural Chemistry, ISSN 1040-0400|
|Publication size in sheets||0.6|
|Keywords in English||2-(coumarinyl)chromenium salt, crystal engineering and structure, thermodynamics and features of global and local interactions, spectral properties|
|License||Other; published final; ; with publication|
|Score|| = 25.0, 20-12-2017, ArticleFromJournal|
= 25.0, 20-12-2017, ArticleFromJournal
|Publication indicators||: 2016 = 1.582 (2) - 2016=1.372 (5)|
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