Intermolecular interactions in multi-component crystals of acridinone/thioacridinone derivatives: structural and energetics investigations

Michał Wera , Piotr Storoniak , Damian Trzybiński , Beata Zadykowicz


A single crystal X-ray analysis of two multi-component crystals consisting of an acridinone/thioacridinone moiety and a solvent moiety – water and ammonia (1 and 2), respectively, was carried out to determine the crystal structures of obtained crystals. A theoretical approach was undertaken – using the DFT method, lattice energies calculations and Hirshfeld surfaces (HS) – to qualitatively and quantitatively assess the intermolecular interactions within the crystal. HS analysis was showed that the H⋯H, C⋯H/H⋯C and C⋯C contacts for both structures (altogether 81.6% of total Hirshfeld surface area for 1 and 79.3% for 2) and the O⋯H/H⋯O (14.3%) for 1 and the S⋯H/H⋯S (15.2%) contacts for 2 were the characteristic intermolecular contacts in the related crystal structures. Using a computational methods were confirmed that the main contribution to the stabilization of the crystal lattice of compound 1 comes from the Coulombic interactions, whereas in compound 2 electrostatic and van der Waals appear to have similar contribution to the crystal lattice energy. Theoretical calculations of the investigated compounds have also allowed to determine the energy of a single specific intermolecular interaction.
Author Michał Wera (FCh/DPCh/PK)
Michał Wera,,
- Pracownia Krystalochemii
, Piotr Storoniak (FCh/DPCh/LBS)
Piotr Storoniak,,
- Laboratory of Biological Sensitizers
, Damian Trzybiński
Damian Trzybiński,,
, Beata Zadykowicz (FCh/DPCh/LLR)
Beata Zadykowicz,,
- Laboratory of Luminescence Research
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2016
Publication size in sheets0.50
Keywords in Englishacridinone/thioacridinone derivatives, multi-component crystals, intermolecular interactions, Hirshfeld surface analysis, thermodynamics of intermolecular interactions
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
Languageen angielski
Score (nominal)20
ScoreMinisterial score = 20.0, 24-07-2019, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, 24-07-2019, ArticleFromJournal
Publication indicators WoS Citations = 2.000; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.751; WoS Impact Factor: 2016 = 1.753 (2) - 2016=1.561 (5)
Citation count*3 (2020-06-30)
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