C. N. Dipuna Das ¹, V. Bena Jothy ¹

Affiliations
1 Department of Physics and Research Centre, Women’s Christian College, Nagercoil – 629001, Tamil Nadu, IN

Abstract

Objectives: To determine structural properties, thermal properties, hydrogen bonding and charge transfer interactions of title compound experimentally as well as theoretically. Methods/Statistical Analysis: Single crystal XRD, Vibrational spectra (FT-IR,FT-Raman, UV-Vis, NMR) compared with computational data using Gaussian’09 program package. Computational analysis such as Normal Co-ordinate Analysis (NCA), Natural Population Analysis (NPA), Natural Bond Orbital Analysis (NBO) predicts charge transfer interactions and hydrogen bonding interactions. Findings: Hydrogen bonding revealed from both experimental and computational studies confirms the bioactivity of title compound. Critical parameter in determining electrical transport properties and better antioxidant efficiency is frontier orbital energy gap, which leads to potential activity as a drug candidate. Thermal analysis reveals that this sample can be utilized for opto-electronic and photonic device applications up to 300°C. Application/Improvements: Methoxyis of lavoneshave ability to increase lean muscle mass, fat loss in the body and to reduce cortisol levels. Since the title compound is a derivative of is of lavone family, further studies like antioxidant activity, in-silico and in-vitro analysis can be done to confirm whether the title compound can be used for pharmaceutical purpose.

Keywords

NBO, NPA, NMR, TG-DTA, UV-Vis, Vibrational Spectra

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G. Edwin Sheela ¹, D. Manimaran ², I. Hubert Joe ², V. Bena Jothy ³

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

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

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