Journal of Nano Science and Quantum Physics

Open Access

Volume1,May 2017,

Topic : DFT studies on Vibrational, NLO, Thermal and Energy Gap studiesof 4-(3-clorophenyl)-2-phenyl- 1,3-thiazole(Cl-PPT)

Authors:V. Vasantha Kumar || J. Laxmikanth Rao

Abstract:DFT studies have been carried out on CL-PPT using DFT-B3LYP/6-311+Glevel of the theory. The structural parameters of the title molecule, like bond length, bond angle and dihedral angles have been calculated and compared with available experimental data. The FTIR wavenumbers are calculated using above mentioned method and compared with the experimental IR wave numbers. Nonlinear optical properties and thermal properties have been calculated using the same methodology. The frontier molecular orbital studies have been carried out to explain the charge transfer in title molecule.From this analysis, it can be seen that the vibrational frequencies obtained from B3LYP method are in good agreement with the experiment. .

Keywords: FT-IR spectra, Hyperpolarizability, Homo-Lumo energy gap, DFT..

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