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

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.