Open AccessSynthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory
Author(s) -
Virupakshi M. Bhumannavar
Publication year - 2021
Publication title -
international journal for research in applied science and engineering technology
Language(s) - English
Resource type - Journals
ISSN - 2321-9653
DOI - 10.22214/ijraset.2021.39095
Subject(s) - density functional theory , basis set , decomposition , proton nmr , fourier transform infrared spectroscopy , melting point , carbon 13 nmr , chemistry , hybrid functional , proton , homo/lumo , computational chemistry , materials science , molecule , stereochemistry , organic chemistry , physics , quantum mechanics
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