International Journal of Science , Engineering and Management (IJSEM)

Monthly Journal for Science , Engineering and Management

Volume2,May 2017,

Topic : DFT studies on Vibrational, NLO, Thermal and Energy Gap studies of 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+G level 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 wave numbers 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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DOI: 01.1617/vol4/iss5/pid95642


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Editor-in-Chief

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Dr.Muhammad Ishtiaq,
Mirpur University of
Science & Technology,
Mirpur, Azad Kasmir.

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IMPACT FACTOR: 2.7

ISSN(Online): 2456-1304

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Thomson Reuters ID : q-6288-2016.
ORCiD Research ID : 0000-0001-9540-6799

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ACCEPTANCE RATIO: 25%
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Journal Code : IJSEM
Electronic ISSN : 2456-1304
Impact Factor : 2.7
Frequency : Monthly
Contact : editor@ijsem.org

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