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Synthesis, Growth, Physicochemical Properties and DFT Calculations on Nonlinear Optical Single Crystal of L-Histidine Dinitrate for Frequency Conversion Applications

Authors(3) :- K. Deepa, S. Senthil , J. Madhavan

Single crystals of L-Histidine Dinitrate (LHDN) have been successfully grown by slow solvent evaporation technique at room temperature.  Powder X-Ray diffraction patterns has been recorded and indexed for the analysis of crystalline nature and the lattice parameters of the grown crystals. L-Histidine Dinitrate crystallizes in orthorhombic space group P212121 and it exhibit second order non-linear optical (NLO) susceptibility due to the intermolecular charge transfer. The functional groups are identified by Fourier transform infrared spectral analysis and compared with theoretical spectrum. The optical transmission range of the LHDN crystal has measured by UV–Vis–NIR studies.  It is observed that the minimum absorption in the entire visible and ultra violet range of 240–1500 nm. From absorption spectra the optical band gap is found to be 4.89 eV. Theoretically Simulated XRD pattern of LHDN single crystal has been carried out. Vibration frequencies are calculated using B3LYP/6-31+G (d,p) and B3LYP/6-311++ G(d, p) . Vibration mode assignments were also compared with the experimental results. The optimized geometrical parameters, fundamental vibrational frequencies, IR intensity, Raman activity, atomic small charges, dipole moment, reduced mass, force constant and other thermodynamic parameters were calculated. The second harmonic generation (SHG) efficiency has been carried out and it reveals the NLO property of the crystals. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and quantum chemical parameters related to the LHDN compound.
K. Deepa, S. Senthil , J. Madhavan
Powder XRD, optical absorption, Density Functional Theory, HOMO-LUMO analysis, FTIR, SHG efficiency
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Publication Details
  Published in : Volume 4 | Issue 5 | March-April 2018
  Date of Publication : 2018-04-30
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 81-89
Manuscript Number : IJSRST18459
Publisher : Technoscience Academy
PRINT ISSN : 2395-6011
ONLINE ISSN : 2395-602X
Cite This Article :
K. Deepa, S. Senthil , J. Madhavan, "Synthesis, Growth, Physicochemical Properties and DFT Calculations on Nonlinear Optical Single Crystal of L-Histidine Dinitrate for Frequency Conversion Applications ", International Journal of Scientific Research in Science and Technology(IJSRST), Print ISSN : 2395-6011, Online ISSN : 2395-602X, Volume 4, Issue 5, pp.81-89, March-April-2018
URL : http://ijsrst.com/IJSRST18459