Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single crystals grown by a slow evaporation technique

• Published in: Journal of crystal growth 2016-02, Vol.436, p.113-124
• Main Authors: Karthigha, S., Kalainathan, S., Maheswara Rao, Kunda Uma, Hamada, Fumio, Yamada, Manabu, Kondo, Yoshihiko
• Format: Article
• Language: English
• Subjects: Atomic structure; Crystal structure; Crystals; Devices; Evaporation; HOMO–LUMO analysis; Molecular orbitals; Optical properties; Quinolinium; Single crystals; Third harmonic generation; Z-scan
• ISSN: 0022-0248; 1873-5002
• DOI: 10.1016/j.jcrysgro.2015.11.028

Single crystals of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate (4CLNS) were grown by a slow evaporation technique. The formation of molecule was confirmed from 1H NMR and FTIR analysis. The confirmation of crystal structure was done by single crystal XRD and atomic packing of grown crystal was identified. The grown single crystal crystallized in triclinic structure with centrosymmetric space group P-1. The crystalline nature of the synthesised material was recorded by powder XRD. The optical absorption properties of the grown crystals were analyzed by UV–vis spectral studies. The thermal behaviour of the title material has been studied by TG/DTA analysis which revealed the stability of the compound till its melting point 276.7°C. The third order nonlinear optical property of 4CLNS was investigated in detail by Z scan technique and it confirms that the title crystal is suitable for photonic devices and NLO optical applications. Emissions at 519nm in green region of the EM spectrum were found by photoluminescence studies. The charge transfer occurring within the molecule is explained by the calculated HOMO and LUMO energies. [Display omitted] •Newly synthesized quinolinium single crystals have been grown by a slow evaporation solution growth technique.•1H NMR and 13C NMR studies confirm the molecular structure of the 4CLNS crystal.•TG/DTA studies show that the material is stable up to 273.3°C and the melting point is 276.7°C.•The PL spectrum shows the green emission in the crystal.•Non linear optical property of the sample has been studied by a Z scan technique.