Total views : 47

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


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


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.



Full Text:

 |  (PDF views: 69)


  • Ding YJ, Mu X, Gu X. Growth, Optical, Thermal and Di-electric Studies of an Amino Acid Organic Nonlinear Optical Material: l-Alanine. Journal of Nonlinear Optical Physics and Material. 2000; 9:21. Crossref.
  • Wang XQ, Xu D, Lu MK, Yuan DR, Xu SX. Crystal growth and characterization of the organometallic nonlinear optical crystal: manganese mercury thiocyanate (MMTC).Materials Research Bulletin. 2001; 36:879-87. Crossref.
  • Pawlukojc A, Hołderna-Natkaniec K, Bator G, Natkaniec I.L-glutamine: Dynamical properties investigation by means of INS, IR, RAMAN, 1 H NMR and DFT techniques.Journal of Chemical Physics. 2014; 443:17-25. Crossref.
  • Hanumantharao R, Kalainathan S. Studies on structural, thermal and optical properties of novel NLO crystal bis L-glutamine sodium nitrate. Materials Letters. 2012; 74:747. Crossref.
  • Qiushuo Yu, Xiaoxun Ma, Long Xu. Solubility, dissolution enthalpy and entropy of L-glutamine in mixed solvents of ethanol plus water and acetone plus water. Thermochimica Acta. 2013 April; 558:6-9. Crossref.
  • Amalanathan M, Hubert Joe I and Prabhu SS. Charge Transfer Interaction and Terahertz Studies of a Nonlinear Optical Material L-Glutamine Picrate: A DFT Study. The Journal of Physical Chemistry A. 2010; 114(50):13055-64.Crossref.PMid:21105650.
  • Frischet MJ et al. Wallingford CT: Gaussian, Inc.: Gaussian 09, Rev.A.02. 2009.
  • Becke AD. Density-functional thermochemistry III. The role of exact exchange. The Journal of Chemical Physics. 1993 April; 98(7):5648-52. Crossref.
  • Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review.1988 September; A38:3098-100. Crossref.
  • Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review. 1988; 378:785-9. Crossref.
  • Glendening ED, Reed AE, Carpenter JE, Weinhold F.NBO 3.1. Madison, WI: Theoretical Chemistry Institute, University of Wisconsin. 1998. PMCid:PMC21353.
  • Sundius T. Molvib - A flexible program for force field calculations.Journal of Molecular Structure. 1990; 218:321-6.Crossref.
  • Sundius T. Scaling of ab initio Force Fields by MOLVIB.Vibrational Spectroscopy. 2002; 29:89-95. Crossref.
  • Glendening ED, Reed AE, Carpenter JE, Weinhold F. NBO Version 3.1, TCI.
  • Madison: University of Wisconsin. 1998.
  • Reed AE, Curtiss LA, Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptorviewpoint. Chemical Reviews. 1988; 88:899-926. Crossref.
  • Pulay P, Fogarasi G, Pang F, Boggs JE. Systematic ab initio Gradient Calculation of Molecular Geometries, Force Constants and Dipole Moment Derivatives. Journal of the American Chemical Society. 1979; 101:2550-60. Crossref.
  • Rauhut G, Pulay P. Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. Journal of Physical Chemistry. 1995; 99:3093-100. Crossref.
  • Socrates G. NewYork: Wiley: Infrared characteristic group frequencies. 1980. PMid:6937417.
  • Maroulis G. Electric multipole moment, dipole and quadrupole (hyper) polarizability derivatives for HF. Journal of Molecular Structure (Theochem). 2003; 633:177-97.Crossref.
  • Lin-Vien D, Colthup NB, Fateley WG, Grasellim JG. New York: Academic Press: The Hand Book of Infrared and Raman Characteristic Frequencies of Organic Molecules.1991.
  • Bellamy LJ. NewYork: John Wiley and sons: The infrared spectra of complex Molecules. 1980. Crossref.
  • Silverstin RM, Webster FX. Newyork: Wiiley: Spectrometric Identification of organic compounds sixth ed. 1998.
  • Jesintha John C, Xavier TS, Amalanathan M, Hubert Joe I, Rastogi VK. Analysis of vibrational spectra and nonlinear optical properties of organic molecule l-alaninium formate.Spectrochimica Acta Part A. 2012; 86:174-80. Crossref.PMid:22074889.
  • Smith BC. New York: CRC Press: Infrared spectral interpretation: A systematic approach. 1999.
  • Snehalatha M, Ravikumar C, Sekar N, Jayakumar VS and Hubert Joe I. FT-Raman, IR and UV-visible spectral investigations and ab initio computations of a nonlinear food dye amaranth. Journal of Raman Spectroscopy. 2008; 39(7):928-36. Crossref.
  • Ravikumar C, Hubert Joe I, Jayakumar VS. Charge transfer interactions and nonlinear optical properties of push-pull chromophore benzaldehyde phenylhydrazone: A vibrational approach. Chemical Physics Letters. 2008; 460(4):552-8. Crossref.
  • Dollish FR, Fateley WG, Bentley FF. NewYork: Wiley: Characteristic Raman frequencies of organic compounds.1973.
  • Colthup NB, Daly LH, Willely SE. NewYork: Academic Press: Introduction to infrared and Raman spectroscopy.1990.
  • John Clarkson, Ewen Smith W. A DFT analysis of the vibrational spectra of nitrobenzene. Journal of Molecular Structure. 2003; 655:413-22. Crossref.
  • Dollish FR, Fateley WG, Bentley FF. New York: John Wiley and Sons: Characteristic Raman Frequencies of Organic Compounds. 1997.
  • Socrates G. England: John Wiley and Sons Ltd.: Infrared and Raman Characteristic Group Frequencies. 2001.
  • Mary MB, Umadevi M, Pandiarajan S, Ramakrishnan V.Vibrational spectral studies of l-methionine l-methioninium perchlorate monohydrate. Spectrochimica Acta Part A. 2004; 60:2643-51. Crossref. PMid:15294255.
  • Layne E. Spectrophotometric and Turbidimetric Methods for Measuring Proteins. Methods in Enzymology. 1957; 3:447-55. Crossref.
  • Stoscheck CM. Quantitation of Protein. Methods in Enzymology. 1990; 182:50-68. Crossref.
  • Mulliken RS. Electronic population analysis on Lcao-Mo molecular wave functions. Journal of Chemical Physics.1955; 23:1833-40. Crossref.
  • Kurtz SK, Perry TT. A Powder Technique for the Evaluation of Nonlinear Optical Materials. Journal of Applied Physics. 1968; 39(8):3798-813. Crossref.


  • There are currently no refbacks.

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.