Sasikala, V. and Sajan, D. and Vijayan, N. and Chaitanya, K. and Raj, M. S. Babu and Joy, B. H. Selin (2014) Growth, molecular structure, NBO analysis and vibrational spectral analysis of L-tartaric acid single crystal. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 123. pp. 127-141. ISSN 1386-1425

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Single crystal of L-tartaric acid (LTA) has been grown by slow evaporation technique. The experimental and theoretical studies on molecular structure, vibrational spectra, electronic absorption spectra and non-linear optical property of the crystal are studied. The FT-IR, FT-Raman and UV-Vis-NIR experimental spectra of LTA crystal have been recorded in the range 400-4000 cm(-1),100-3700 cm(-1) and 190-1100 nm, respectively. Density functional theory calculations with B3LYP/6-311++G(d,p) basis sets was used to determine ground state molecular geometries, vibrational frequencies, ICT interactions, Mulliken population analysis on atomic charge, HOMO-LUMO analysis, non-linear optical response properties and thermodynamic properties for LTA and the results were discussed. Vibrational analysis confirms the formation of intramolecular O-H center dot center dot center dot O hydrogen bonding. The stability of the molecule has been analyzed using NBO analysis. The results of electronic absorptions in gas phase and water phase LTA were calculated using TD-DFT method. The third-order nonlinear absorption behaviour of LTA was studied using open aperture Z-scan technique, with 5 ns laser pulses at 532 nm and the nonlinear absorption coefficient of the grown crystal was measured. The predicted NLO properties, UV absorption and Z-scan studies indicate that LTA is an attractive material for laser frequency doubling and optical limiting applications.

Item Type: Article
Additional Information: Copyright for this article belongs to M/S Elsevier.
Uncontrolled Keywords: L-tartaric acid NBO NLO First hyperpolarizability Z-scan
Subjects: Biochemistry & Molecular Biology
Depositing User: Dr. Rajpal Walke
Date Deposited: 12 Oct 2015 10:43
Last Modified: 12 Oct 2015 10:43

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