V. M. Bhumannavar
Nov 30, 2021
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Journal
International Journal for Research in Applied Science and Engineering Technology
Abstract
Abstract: The structural confirmation of the 1-(4-Bromophenyl)-3-(2-chloro-6-fluorophenyl) 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 density functional theory obtained results. The decomposition and melting point of the compound is obtained by TGA & DTA. Density functional theory is performed for the 1-(4-Bromophenyl)-3-(2- chloro-6-fluorophenyl) 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 2C6FBC at 6-311G++(d,p) basis set. Keywords: DFT Study, HOMO-LUMO, FTIR, 1H NMR, TGA/DTA, chalcone