Crystal structure, Hirshfeld surface analysis and third-order nonlinear optical properties of supramolecular complexes of 18-crown-6 with 6-hydrazinonicotinichydrazide and p-phenylenediamine

• Published in: Journal of molecular structure Vol. 1275; p. 134569
• Main Authors: Balakrishnan, C., Manonmani, M., Ahamed, S. Rafi, Vinitha, G., Meenakshisundaram, SP
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.03.2023
• Subjects: Hirshfeld surface; host-guest complex; Supramolecular assembly; Z-scan studies; Z-scan studies; host-guest complex; Supramolecular assembly; Hirshfeld surface
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.134569

•Host-guest complexes [2(6-HPCH)2+.3(18C6)].4[ClO4¯].2(H2O) and [(PDA)2+.2(18C6)].2[Cl¯].10(H2O) were synthesized and characterized.•The structure of both crystals shows the monoclinic system with centrosymmetric space group P21/n.•Both the host-guest complexes possess a significant third-order nonlinear response. The crystal structures of the host-guest supramolecular complexes [2(6-HPCH)2+.3(18C6)].4[ClO4¯].2(H2O) (I) and [(PDA)2+.2(18C6)].2[Cl¯].10(H2O) (II) (18C6 = 18-crown-6; 6HPCH = 6-hydrazinylpyridine-1-ium-3-carbohydrazinium; PDA = p-phenylenediaminium) were determined by single-crystal X-ray diffraction analysis. Supramolecular assembly is constructed by NH···O, OH···O and C-H···O interactions. Both crystallize in the monoclinic system with centrosymmetric space group P21/n. The vibrational patterns in FT–IR are used to identify the functional groups. Direct band gap energy estimated by diffuse reflectance spectrum are, 3.42 eV for (I) and 4.78 eV for (II). Molecular interactions are analyzed by Hirshfeld surfaces, derived from single-crystal XRD data. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen bonding interactions. A z-scan study was used to determine the third-order NLO response.