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- W3184767445 abstract "• New thiosemicarbazones derived from 5-acetylbarbituric acid were characterized by XRD. • The crystal packing of compounds is directed by non-covalent interactions. • The Hirshfeld surface analysis was also applied to intermolecular interactions • The energetic features of the assemblies were analyzed using DFT calculations A new series of 5-acetylbarbituric based thiosemicarbazones (TSC) named 5-acetylbarbituric hydrazine-1-carbothioamide ( 1 ), N-methyl-(5-acetylbarbituric)hydrazine-1-carbothioamide ( 2 ), N-ethyl-(5-acetylbarbituric)hydrazine-1-carbothioamide ( 3 ), N,N-dimethyl-(5-acetylbarbituric)hydrazine-1-carbothioamide ( 4 ), N'-piperidine-(5-acetylbarbituric)-1-carbothiohydrazide ( 5 ) and N'-hexamethyleneimine-(5-acetylbarbituric)-1-carbothiohydrazide ( 6 ), has been synthesized from 5-acetylbarbituric acid and N-unsubstituted/substituted thiosemicarbazides. The synthesized compounds were well characterized by elemental analyses, FT-IR, 1 H, 13 C NMR and mass spectroscopic methods. Three-dimensional molecular structures of three compounds ( 1 ⋅DMSO, 2 and 6 ⋅H 2 O) were determined by single crystal X-ray crystallography, and an analysis of their supramolecular structure was carried out. The supramolecular features of the X-ray structure were also studied using Hirshfeld surface analysis. Finally, H-bonding networks observed in the solid state X-ray structures of 1 ⋅DMSO, 2 , and 6 ⋅H 2 O and unconventional π-stacking dimers in 6 ⋅H 2 O were further analyzed by DFT calculations in combination with molecular electrostatic potential surfaces and combined QTAIM/NCIplot computational tools." @default.
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- W3184767445 date "2021-12-01" @default.
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- W3184767445 title "Supramolecular, spectroscopic and computational analysis of weak interactions in some thiosemicarbazones derived from 5-acetylbarbituric acid" @default.
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- W3184767445 doi "https://doi.org/10.1016/j.molstruc.2021.131031" @default.
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