Experimental and theoretical studies on 4-hydroxy-3-methoxybenzaldehyde nicotinamide organic co-crystal for third harmon
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Experimental and theoretical studies on 4-hydroxy-3methoxybenzaldehyde nicotinamide organic co-crystal for third harmonic nonlinear optical applications G. Parvathy1 , R. Kaliammal1, G. Maheshwaran1, P. Devendran2, M. Krishna Kumar2, and S. Sudhahar1,* 1 2
Department of Physics, Alagappa University, Karaikudi 630 003, India Department of Physics, Kalasalingam Academy of Research and Education, Krishnan Koil, Srivilliputhur 626126, India
Received: 25 June 2020
ABSTRACT
Accepted: 4 September 2020
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 cocrystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The transparency, cutoff 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 cocrystal 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 9 10–23 esu and 2.19 9 10–29 esu, respectively.
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Springer Science+Business
Media, LLC, part of Springer Nature 2020
1 Introduction In recent years, organic NLO crystals have great attention because of their enormous applications in different areas of frequency conversion, laser technology, optical switching, color displays, optical data storage, etc. [1, 2]. Nonlinear optics is the attractive research field that has explained the optical
phenomena like higher harmonic generations. Highefficient NLO crystals offer better characteristics of physical and chemical and have the capacity to grow the needed dimensions [3, 4]. The model of multicomponent functional materials of co-crystal and organic salts has much attention in the present years because of their potential value in nonlinear optics. The intermolecular hydrogen bond applications are
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https://doi.org/10.1007/s10854-020-04431-2
J Mater Sci: Mater Electron
well organized in the area of crystal designing to synthesize co-crystal and organic salts owing to their directional properties and strength [5, 6]. The p–p accumulation is one of the reasons forming the cocrystal; it includes weak electrostatic and hydrogen bond interaction. The aim of designed the organic molecules with high third-order nonlinearities which make use of them in to device applications for signal processing [7]. Organic compounds attain better NLO charact
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