Spectroscopic studies and structural activity investigations of 2E-1-(3-bromothiophene-2-yl)-3-(4-chlorophenyl) prop-2-en-1-one

Abstract

Density Functional Theory (DFT) have been executed to study the vibrational frequencies of 2E-1-(3-Bromothiophene-2-yl)-3-(4-Chlorophenyl) prop-2-en-1-one (BTCP). The FT-IR and FT-Raman spectra has been experimentally observed within the region 4000-400 cm-1 and 3500-100 cm-1 were related to the theoretical wave numbers investigated at B3LYP/6-31+G (d, p) basis set. Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) refers to the inter and intra molecular interactions. The nucleophilic and electrophilic reactive sites of the molecule are determined with Molecular Electrostatic Potential (MEP) surface map that is been sketched over the optimized geometry of the molecule.Density Functional Theory (DFT) have been executed to study the vibrational frequencies of 2E-1-(3-Bromothiophene-2-yl)-3-(4-Chlorophenyl) prop-2-en-1-one (BTCP). The FT-IR and FT-Raman spectra has been experimentally observed within the region 4000-400 cm-1 and 3500-100 cm-1 were related to the theoretical wave numbers investigated at B3LYP/6-31+G (d, p) basis set. Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) refers to the inter and intra molecular interactions. The nucleophilic and electrophilic reactive sites of the molecule are determined with Molecular Electrostatic Potential (MEP) surface map that is been sketched over the optimized geometry of the molecule.