Article Dans Une Revue Journal of Molecular Liquids Année : 2023

Solvent –solute and Non-covalent interactions on bis(4-Piperidinonium ethyl ketal) oxalate compound:DFT calculations and in Silico Drug-Target Profiling

Résumé

In the present paper, we deliver synthesis, experimental results, and theoretical examination of a newly developed organic supramolecular compound, entitled bis(4-Piperidinonium ethyl ketal) oxalate, with subsequent chemical formula: (C7H14NO2)2(C2O4), denoted by 4PEKOX.The stoichiometric 2:1 ratio 4-Piperidinone ketal oxalic acid, slow evaporation that follows, produce this new material. X-ray diffraction was carried out to identify 4PEKOX asymmetric unit its two-dimensional lattice. The attachment between 4-Piperidinonium cations oxalate anions is provided N(C)-H...O H-bonds forming units type R22(8),R12(5) R21(6). inter-molecular interactions contribute crystal packing have been assessed through use HS

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hal-04261586 , version 1 (11-12-2023)

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Mahdi Jemai, Noureddine Issaoui, Thierry Roisnel, Aleksandr S. Kazachenko, Omar Al-Dossary, et al.. Solvent –solute and Non-covalent interactions on bis(4-Piperidinonium ethyl ketal) oxalate compound:DFT calculations and in Silico Drug-Target Profiling. Journal of Molecular Liquids, 2023, 391, pp.123261-123261. ⟨10.1016/j.molliq.2023.123261⟩. ⟨hal-04261586⟩
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