Author(s):
Virupakshi M. Bhumannavar, Parutagouda Shankaragouda Patil, Neelamma B. Gummagol
Email(s):
vbhumannavar@gmail.com
DOI:
10.52711/0974-4150.2022.00019 
Address:
Virupakshi M. Bhumannavar1,2*, Parutagouda Shankaragouda Patil3, Neelamma B. Gummagol2
1Department of Physics, Hirasugar Institute of Technology, Nidasoshi - 591236, Karnataka, India.
2K. L. E. Institute of Technology, Opposite Airport, Gokul, Hubballi - 580030, Karnataka, India.
3B.L.D.E.A’S, S. B. Arts and K. C. P. Science College Vijayapur - 586103, Karnataka, India.
*Corresponding Author
Published In:
Volume - 15,
Issue - 2,
Year - 2022
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 (?=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 (?=0.0569, ?= 0.04282) 17.84 x 10-24esu, 17.65x10-24esu. Dynamic anisotropic polarizability (?=0.0569, ?= 0.04282) 24.26 x 10-24esu, 23.86 x10-24esu. Dynamic first hyperpolarizability (?=0.0569, ?= 0.04282) 18.60 x 10-30 esu, 15.06 x10-30 esu. Dynamic second hyperpolarizability (?=0.0569, ?= 0.04282) 35.37x10-36 esu, 20.0x10-36 esu.
Cite this article:
Virupakshi M. Bhumannavar, Parutagouda Shankaragouda Patil, Neelamma B. Gummagol. 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. Asian Journal of Research in Chemistry. 2022; 15(2):121-8. doi: 10.52711/0974-4150.2022.00019
Cite(Electronic):
Virupakshi M. Bhumannavar, Parutagouda Shankaragouda Patil, Neelamma B. Gummagol. 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. Asian Journal of Research in Chemistry. 2022; 15(2):121-8. doi: 10.52711/0974-4150.2022.00019 Available on: https://ajrconline.org/AbstractView.aspx?PID=2022-15-2-3
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