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.

中文翻译：

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2-氨基苯并[d]噻唑-3-鎓4-氨基苯磺酸水合物的合成、结构、Hirshfeld表面分析和理论研究

摘要 2-氨基苯并[d]噻唑-3-鎓4-氨基苯磺酸盐水合物（ATASH）的单晶是通过缓慢蒸发含有等摩尔量的4-氨基苯磺酸的混合溶剂系统乙醇-水（1:1，v/v）生长的氨基苯-1-磺酸和2-氨基苯并噻唑。通过单晶X射线衍射分析阐明了晶体结构，晶体属于单斜晶系，中心空间群为P21/c。已通过 FT-IR 光谱研究了标题化合物的振动模式。通过应用 Kubelka-Munk 算法估计带隙能量。NH•••O、OH•••O 和π••••π 铆接相互作用的存在有助于获得晶体内聚力。与尺寸、形状、ATASH的电荷密度分布和化学反应位点是通过用静电势映射电子密度而获得的。分子表面和键合相互作用通过 Hirshfeld 表面的指纹图进行分析。理论计算通过密度泛函理论方法进行。