Studies on Molecular Structure and Vibrational Spectra of NLO Crystal L-Glutamine Oxalate by DFT Method

G  Edwin Sheela; D  Manimaran; I  Hubert Joe    and V  Bena Jothy

doi:10.17485/ijst/2017/v10i31/114486

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Studies on Molecular Structure and Vibrational Spectra of NLO Crystal L-Glutamine Oxalate by DFT Method

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Indian Journal of Science and Technology

DOI: 10.17485/ijst/2017/v10i31/114486

Year: 2017, Volume: 10, Issue: 31, Pages: 1-23

Original Article

Studies on Molecular Structure and Vibrational Spectra of NLO Crystal L-Glutamine Oxalate by DFT Method

G. Edwin Sheela^1,3, D. Manimaran² , I. Hubert Joe^{2 *} and V. Bena Jothy³

¹Department of Physics, Muslim Arts College, Thiruvithancode - 629174, Tamil Nadu, India; [email protected] ²Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram - 695015, Kerala, India; [email protected] ³Department of Physics, Women’s Christian College, Nagercoil - 629001, Tamil Nadu, India; [email protected]

*Author for the correspondence:
I. Hubert Joe
Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram - 695015, Kerala, India; [email protected]

This work is licensed under a Creative Commons Attribution 4.0 International License.

Abstract

Objectives: To explicate structural features of L-GLUTAMINE OXALATE (LGO) using vibrational spectroscopic methods and DFT computations. To identify the functional groups and hydrogen bonding interactions of the molecule by recording FTIR and FT-Raman spectra. To confirm NLO activity by performing SHG test. Methods/Statistical Analysis: Crystals were grown by slow evaporation method and characterized by powder X-Ray diffraction method. FTIR, FT-Raman, UV-Vis analysis and second harmonic generation test were predicted. DFT analysis using Gaussian’09 program package were performed to confirm the NLO properties theoretically. Findings: Lowering of HOMO-LUMO energy gap value explains the intramolecular charge-transfer interaction which indicates NLO property. Second Harmonic Generation of the sample shows good nonlinearity of the sample. Application/Improvements: LGO sample shows good NLO Properties and can be used in optical field.

Keywords: HOMO-LUMO, MEP, NLO, NCA