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A pyrazolone based novel Schiff base, 4-aminiumantipyrine salicylate (4AAPSAL) was synthesized and single crystals had been grown by slow evaporation technique. It was characterized by using Single crystal XRD, FT-IR, FT-Raman and Thermogravimetric analyses. To obtain the ground state optimized geometry of the title molecule, Density Functional Theory (DFT) calculations were carried out by B3LYP method using 6-311++G(d,p) basis set. The title molecule was crystallized in the monoclinic system with the space group P2 1 /c which was confirmed by single-crystal XRD. The protonation is evidenced by the elongated C–N bond distance in the N site of cation and COO -  symmetric bond distances which confirms the deprotonation in the anion. Mulliken charges show that the H18 (0.556 e) atom have higher positive charge than other hydrogen, because this hydrogen atom is participating in the O-H…O intermolecular hydrogen bond in solid crystalline state. In addition, the thermal behavior and cytotoxicity test of the title compound were investigated. Cytotoxicity test results show that the 4AAPSAL is biologically active.

Structural, Spectroscopic, Cytotoxicity and Molecular Docking Studies of Charge Transfer Salt: 4-Aminiumantipyrine Salicylate