ASIAN JOURNAL OF PHYSICS

Asian Journal of Physics                                                                                                       Vol. 22, No. 1 (2013) 1-10

Vibrational spectra and density functional theoretical calculations on the NLO crystal

DL-Valinium trifluoroacetate

D Manimaran^a, I Hubert Joe^a*, Daisy Bhat^b and V K Rastogi^b,c

^aCentre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram-695 015, India.

^bR D Foundation Group of Institutions, NH-58, Kadrabad (Modinagar ), Ghaziabad, India

^cIndian spectroscopy society, K.C 68/1, Old Kavi Nagar, Ghaziabad- 201 002, U.P, India.

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Good optical quality single crystal of DL-Valinium trifluoroacetate (VLTFA) was grown by slow evaporation technique. The grown crystal was characterized by FT-IR and FT-Raman spectra and analyzed. The DFT computations were performed at B3LYP level with 6-31G(d,p) basis set to derive molecular structural parameters, vibrational wavenumbers, intensities, atomic charges distribution of VLTFA molecule. Vibrational analysis was used to investigate O-H …O=C and N–H…O=C hydrogen bonding interactions. Mulliken population analysis, hyperpolarizability and HOMO-LUMO energy gap are calculated by density functional theory. © Anita Publications. All rights reserved.

Total Refs: 33