Synthesis, structure, supramolecular architecture and Hirshfeld surface analysis of 4-aminobenzene-1-sulfonic acid with 18-crown-6

Abstract

Abstract (4-Ammoniobenzene-1-sulfonate-18-crown-6)2.9.5(H2O) single crystals were grown by the slow evaporation method. The characteristic functional groups present in the molecules are identified by FT-IR analysis. The direct band gap energy is estimated by Kubelka–Munk algorithm and the complex qualifies as a wide-band gap material. Photoluminescence exhibits fluorescent emission of title complex in the solid-state at room temperature. The crystal structure is elucidated by single-crystal X-ray diffraction analysis and the crown ether complex belongs to the triclinic system with a centric space group Pī. Inter- and intramolecular hydrogen-bonding interactions and weak van der Waals forces construct the supramolecular architecture in the crystal packing. The organic 4-aminobenzene-1-sulfonic acid exists as a zwitterion and interacts directly via N H•••O hydrogen bonds with the cavity of 18-crown-6 (18C6). Molecular interactions are analyzed by Hirshfeld surfaces, derived from single-crystal XRD data. Fingerprint plots of Hirshfeld surfaces are used to locate and analyze the percentage of hydrogen bonding interactions.