Intermolecular interactions in multi-component crystals of acridinone/thioacridinone derivatives: structural and energetics investigations
Michał Wera , Piotr Storoniak , Damian Trzybiński , Beata Zadykowicz
AbstractA 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.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||acridinone/thioacridinone derivatives, multi-component crystals, intermolecular interactions, Hirshfeld surface analysis, thermodynamics of intermolecular interactions|
|Score|| = 20.0, ArticleFromJournal|
= 20.0, ArticleFromJournal
|Publication indicators||: 2016 = 1.753 (2) - 2016=1.561 (5)|
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