Spectrophotometric Investigation of the Complexation Mechanism of 3(Trifluoromethyl) Acetophenone

Abstract

Received: 13/May/2019, Accepted: 10/Jun/2019, Online: 30/Jun/2019 AbstractThe experimental and theoretical study on the structures and vibrations of 3-TRIFLUOROMETHYL ACETOPHENONE (abbreviated as 3TFMAP) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000−400 cm -1 and 3500−100 cm -1 respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP) method with 6-31+G (d) basis set. The most stable conformer of 3TFMAP is identified from the computational results. HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Molecular electrostatic potential map also analysis by this present compound, respectively.