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DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

Mouna Medimagh, Cherifa Ben Mleh, Noureddine Issaoui, Аleksandr S. Kazachenko, Thierry Roisnel, Omar M. Al-Dossary, Houda Marouani, Leda G. Bousiakoug

2022Journal of Molecular Liquids110 citationsDOIOpen Access PDF

Topics & Concepts

Natural bond orbitalDensity functional theoryChemistryMolecular orbitalAtoms in moleculesMoleculeIntermolecular forceHydrogen bondComputational chemistryBasis setCrystallographyMulliken population analysisvan der Waals forceOrganic chemistryNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic CompoundsStructural and Chemical Analysis of Organic and Inorganic Compounds
DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound | Litcius