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Vibrational and Homo-Lumo Analysis of L-Histidinium Dipicrate Dihydrate by Density Functional Theory
C. Maria Ashok Kumar,  B. Keerthana ,  J. Madhavan
L-histidinium dipicrate dihydrate (LHDP), a semi organic nonlinear optical material was synthesized by slow solvent evaporation technique. Fourier transform infrared (FT-IR) spectroscopic studies were performed for identifying different functional groups present in the compound and was compared with the theoretical data obtained from DFT studies. Non-linear optical (NLO) behavior of the LHDP was investigated by the determination of hyperpolarizability β obtained by B3LYP/6-31G (d, p) method. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented.
Keywords- LHDP, FT-IR, NLO, Hyperpolarizability, HOMO, LUMO
Unique Identification Number - IJEDR1503006Page Number(s) - Pubished in - Volume 3 | Issue 3 | July 2015DOI (Digital Object Identifier) -    Publisher - IJEDR (ISSN - 2321-9939)
Cite this Article
C. Maria Ashok Kumar,  B. Keerthana ,  J. Madhavan,   "Vibrational and Homo-Lumo Analysis of L-Histidinium Dipicrate Dihydrate by Density Functional Theory"
, International Journal of Engineering Development and Research (IJEDR), ISSN:2321-9939, Volume.3, Issue 3, pp., July 2015, Available at :http://www.ijedr.org/papers/IJEDR1503006.pdf