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- W2467585456 abstract "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." @default.
- W2467585456 created "2016-07-22" @default.
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- W2467585456 date "2016-12-01" @default.
- W2467585456 modified "2023-09-24" @default.
- W2467585456 title "Intermolecular interactions in multi-component crystals of acridinone/thioacridinone derivatives: Structural and energetics investigations" @default.
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- W2467585456 doi "https://doi.org/10.1016/j.molstruc.2016.06.056" @default.
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