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Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1)

Muhammad Ashfaq, Georgii Bogdanov, V. A. Glebov, Akbar Ali, Muhammad Nawaz Tahir, Safia Abdullah

2020Journal of Molecular Structure62 citationsDOI

Topics & Concepts

ChemistryIsophthalic acidHydrateDensity functional theorySalt (chemistry)Intermolecular forceHydrogen bondCrystallographyCrystal structureNucleophileBasis setSingle crystalGround stateComputational chemistryMoleculePhysical chemistryOrganic chemistryTerephthalic acidCatalysisPhysicsQuantum mechanicsPolyesterSynthesis and biological activitySynthesis and Characterization of Heterocyclic CompoundsNonlinear Optical Materials Research
Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1) | Litcius