Vibrational and Homo-Lumo Analysis of L-Histidinium Dipicrate Dihydrate by Density Functional Theory
- C. Maria Ashok Kumar
- B. Keerthana
- J. Madhavan
LHDP, FT-IR, NLO, Hyperpolarizability, HOMO, LUMO
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.
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 ISSN:2321-9939, Vol.3, Issue 3, pp., URL :https://rjwave.org/ijedr/papers/IJEDR1503006.pdf
