In present study, the synthesis, molecular structure, HOMO-LUMO and spectroscopic investigation of
(E)-1-(2,4-dichloro-5-fluorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (CFPCP) is reported. The
structure of the title compound was affirmed based on FTIR, 1H NMR & 13C NMR spectroscopic
techniques. The computational examination has been performed by employing density functional
theory (DFT) method at B3LYP/6-311G++(d,p) basis set. The geometry of the title molecule has been
optimized and established at the same level of theory. The various structural and quantum chemical
parameters have been investigated for the title molecule at the 6-311G++(d,p) basis set. To explore the
electron distribution, Mulliken atomic charges and molecular electrostatic potential surface are discussed.
Besides, vibrational assignments were made and the scaled frequencies have been compared with the
experimental frequencies. For the investigation of the absorption wavelength, excitation energy and
the oscillator strength TD-DFT method using B3LYP/6-311G++(d,p) basis set is used. Some
thermochemical functions have also been investigated using harmonic vibrational frequencies.
Molecular Structure, Vibrational Spectra, Theoretical NBO and HOMO-LUMO Analysis of Bi-Glycine Hydrobromide by DFT Method
