Abstract
In the present study 2-(4-amino-2-(4-ethoxyphenylamino)thiazol-5-oyl)benzofuran was prepared from 1-(N-nitroamidino)-3-ethoxyphenyl thiourea and 2-bromo acetylbenzofuran in the presence of triethylamine and characterized by FT-IR spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/6-31G DFT method using Gaussian 09 software package. The vibrational frequencies which were determined experimentally from spectral data are compared with those obtained theoretically Ab-initio and DFT calculations. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule.