Asian Journal of Research in Chemistry

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Structure Characterization, Spectroscopic investigation and Nonlinear Optical Study using Density Functional Theory of (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one


Affiliations
1 Department of Physics, Hirasugar Institute of Technology, Nidasoshi - 591236, Karnataka, India., India
2 K. L. E. Institute of Technology, Opposite Airport, Gokul, Hubballi - 580030, Karnataka, India., India
3 B.L.D.E.A’S, S. B. Arts and K. C. P. Science College Vijayapur - 586103, Karnataka, India., India
     

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The structural confirmation of the (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one compound is done by experimental techniques. Experimental techniques FTIR, proton NMR, UV-Visible, performed for the compound. The experimentally obtained results are compared with theoretically (density functional theory) obtained results. The decomposition and melting point of the compound is obtained by TGA and DTA. Density functional theory is performed for the (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one compound B3LYP/6-311G++(d,p) basis set. Time dependent density functional theory calculated for three different methods B3LYP, Hartree-Fock and CAMB3LYP also employed for the MLCC at 6-311G++(d,p) basis set. The MLCC compound is having the total dipole moment 4.45 D. The static (ω=0.0) mean polarizability 17.40 x10-24 esu, anisotropic polarizability 23.37 x10-24esu, first hyperpolarizability 11.84 x10-30 esu, second hyperpolarizability 11.88x10-36 esu. Dynamic mean polarizability (ω=0.0569, ω= 0.04282) 17.84 x 10-24esu, 17.65x10-24esu. Dynamic anisotropic polarizability (ω=0.0569, ω= 0.04282) 24.26 x 10-24esu, 23.86 x10-24esu. Dynamic first hyperpolarizability (ω=0.0569, ω= 0.04282) 18.60 x 10-30 esu, 15.06 x10-30 esu. Dynamic second hyperpolarizability (ω=0.0569, ω= 0.04282) 35.37x10-36 esu, 20.0x10-36 esu.

Keywords

DFT Study, Nonlinear optical study, FTIR, 1H NMR, Chalcone
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  • Structure Characterization, Spectroscopic investigation and Nonlinear Optical Study using Density Functional Theory of (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one

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Authors

Virupakshi M. Bhumannavar
Department of Physics, Hirasugar Institute of Technology, Nidasoshi - 591236, Karnataka, India., India
Virupakshi M. Bhumannavar
K. L. E. Institute of Technology, Opposite Airport, Gokul, Hubballi - 580030, Karnataka, India., India
Parutagouda Shankaragouda Patil
B.L.D.E.A’S, S. B. Arts and K. C. P. Science College Vijayapur - 586103, Karnataka, India., India
Neelamma B. Gummagol
K. L. E. Institute of Technology, Opposite Airport, Gokul, Hubballi - 580030, Karnataka, India., India

Abstract


The structural confirmation of the (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one compound is done by experimental techniques. Experimental techniques FTIR, proton NMR, UV-Visible, performed for the compound. The experimentally obtained results are compared with theoretically (density functional theory) obtained results. The decomposition and melting point of the compound is obtained by TGA and DTA. Density functional theory is performed for the (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one compound B3LYP/6-311G++(d,p) basis set. Time dependent density functional theory calculated for three different methods B3LYP, Hartree-Fock and CAMB3LYP also employed for the MLCC at 6-311G++(d,p) basis set. The MLCC compound is having the total dipole moment 4.45 D. The static (ω=0.0) mean polarizability 17.40 x10-24 esu, anisotropic polarizability 23.37 x10-24esu, first hyperpolarizability 11.84 x10-30 esu, second hyperpolarizability 11.88x10-36 esu. Dynamic mean polarizability (ω=0.0569, ω= 0.04282) 17.84 x 10-24esu, 17.65x10-24esu. Dynamic anisotropic polarizability (ω=0.0569, ω= 0.04282) 24.26 x 10-24esu, 23.86 x10-24esu. Dynamic first hyperpolarizability (ω=0.0569, ω= 0.04282) 18.60 x 10-30 esu, 15.06 x10-30 esu. Dynamic second hyperpolarizability (ω=0.0569, ω= 0.04282) 35.37x10-36 esu, 20.0x10-36 esu.

Keywords


DFT Study, Nonlinear optical study, FTIR, 1H NMR, Chalcone

References