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Experimental and theoretical studies on 4-hydroxy-3-methoxybenzaldehyde nicotinamide organic co-crystal for third harmonic nonlinear optical applications

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Abstract

The organic co-crystal 4-hydroxy-3-methoxybenzaldehyde (vanillin) nicotinamide (4H3MN) has been grown by slow evaporation method using ethanol solvent. The structural parameters and crystalline nature occuring in the co-crystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The transparency, cut-off wavelength, and emission property were analyzed using UV–Vis spectrophotometer and PL studies. Thermal stability and hardness behavior were analyzed. The Z-scan technique was used to analyze the third harmonic NLO properties of the grown material. Density functional theory (DFT) computations were used by B3LYP/6-311++ G (d,P) as a standard basis set to optimize molecular geometry. The charge transfer properties of the grown 4H3MN co-crystal were analyzed by frontier molecular orbital analysis. The mulliken charge and molecular electrostatic potential of the present molecule were theoretically analyzed. The polarizability and first-order hyperpolarizability of 4H3MN molecule has obtained values 3.837 × 10–23 esu and 2.19 × 10–29 esu, respectively.

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Acknowledgements

Authors acknowledge the scheme MHRD-RUSA PHASE-2.0 (Grant sanctioned vide Letter No.F.24-51/2014-U, Policy (TN Multi-Gen), Dept. of Edn. Govt. of India, Dt.09.10.2018) New Delhi, and DST-PURSE-II New Delhi for a grant. Also, the authors express their thanks to UGC-SAP, DST-FIST, and Alagappa University, Karaikudi-03, Tamilnadu, India.

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  1. Department of Physics, Alagappa University, Karaikudi, 630 003, India

    G. Parvathy, R. Kaliammal, G. Maheshwaran & S. Sudhahar

  2. Department of Physics, Kalasalingam Academy of Research and Education, Krishnan Koil, Srivilliputhur, 626126, India

    P. Devendran & M. Krishna Kumar

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Parvathy, G., Kaliammal, R., Maheshwaran, G. et al. Experimental and theoretical studies on 4-hydroxy-3-methoxybenzaldehyde nicotinamide organic co-crystal for third harmonic nonlinear optical applications. J Mater Sci: Mater Electron 31, 18937–18953 (2020). https://doi.org/10.1007/s10854-020-04431-2

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