Computational, spectral and structural studies of a new non linear optical crystal: 2-hydroxy pyridinium 3,5-dinitrobenzoate

• Published in: Journal of molecular structure Vol. 1130; pp. 414 - 424
• Main Authors: Sathya, K., Dhamodharan, P., Dhandapani, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2017
• Subjects: Hirshfeld surface; HOMO-LUMO; NBO analysis; Single crystal XRD; Spectroscopic studies; Single crystal XRD; Spectroscopic studies; HOMO-LUMO; NBO analysis; Hirshfeld surface
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2016.10.018

An organic proton transfer compound, 2-hydroxy pyridinium 3,5-dinitrobenzoate (HPDA) was synthesized from 3,5-dinitro benzoic acid and 2 -hydroxy pyridine using methanol:acetone solvent mixture at room temperature and crystallized by solvent evaporation. UV-Vis, FT-IR, 1H, 13C and DEPT-135 NMR spectroscopic techniques, CHN analysis and TG-DTA were used for characterization. Single crystal XRD analysis was carried out to ascertain the molecular structure. Computational studies that include optimization of molecular geometry, natural bond analysis (NBO), Mulliken population analysis and HOMO-LUMO analysis were performed using Gaussian 09 software by B3LYP method at 6–31g basis set level. Hirshfeld analysis indicate O⋯H/H⋯O interactions are the prominent interactions confirming the presence of NH⋯O, OH⋯O and CH⋯O hydrogen bonding.The second-order NLO property was assessed by Kurtz-Perry powder technique. Theoretical calculations indicate that hyperpolarizability of the crystal is 38 times greater than urea. The results show that the HPDA may be used for opto-electronic applications. [Display omitted] •The crystal structure was solved in the monoclinic space group P21/n.•Characterization of the HPDA was performed by using different techniques.•HPDA crystal exhibits excellent transparency window in the UV-Visible region.•The calculated first hyperpolarizability (β) is 38 times greater than urea.•Hirshfeld Surface Analysis reveals O⋯H/H⋯O contacts are prominent.