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

Michał Wera , Piotr Storoniak , Damian Trzybiński , Beata Zadykowicz

Abstract

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 PK
Michał Wera,,
- Pracownia Krystalochemii
, Piotr Storoniak PSB
Piotr Storoniak,,
- Laboratory of Biological Sensitizers
, Damian Trzybiński
Damian Trzybiński,,
-
, Beata Zadykowicz PBL
Beata Zadykowicz,,
- Laboratory of Luminescence Research
Journal seriesJournal of Molecular Structure, ISSN 0022-2860
Issue year2016
Vol1125
Pages36-46
Publication size in sheets0.5
Keywords in Englishacridinone/thioacridinone derivatives, multi-component crystals, intermolecular interactions, Hirshfeld surface analysis, thermodynamics of intermolecular interactions
DOIDOI:10.1016/j.molstruc.2016.06.056
URL http://dx.doi.org/10.1016/j.molstruc.2016.06.056
Languageen angielski
Score (nominal)20
ScoreMinisterial score = 20.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 1.753 (2) - 2016=1.561 (5)
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