M. Dhanalakshmi, S. Parthiban
Dec 9, 2020
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Chemical Data Collections
Abstract
Abstract Single crystals of 2-aminobenzo[d]thiazol-3-ium 4-aminobenzenesulfonate hydrate (ATASH) was grown by slow evaporation of a mixed solvent system ethanol-water (1:1, v/v) containing equimolar quantities of 4-aminobenzene-1-sulfonic acid and 2-aminobenzothiazole. The crystal structure was elucidated by single-crystal X-ray diffraction analysis and the crystal belongs to the monoclinic system with centric space group P21/c. The vibrational patterns of the title compound have been investigated by FT-IR spectroscopy. The band gap energy was estimated by the application of the Kubelka–Munk algorithm. The existence of N H•••O, O H•••O and π•••π staking interactions assists to attain the crystal cohesion. Factors associated with the size, shape, charge density distribution and site of chemical reactivity of the ATASH have been obtained by mapping electron density with electrostatic potential. The molecular surface and bonding interactions are analyzed by fingerprint plots via the Hirshfeld surface. Theoretical calculations were performed by the density functional theory method.