AB-INITIO FORCE-FIELDS AND VIBRATIONAL ANALYSIS OF THE SPECTRA OF OXAZOLE AND THIAZOLE USING DENSITY-FUNCTIONAL THEORY

Optimized geometries, scaled quantum-mechanical (SQM) force fields and the corresponding vibrational frequencies, IR absorption intensities and scale factors were calculated for oxazole and thiazole and the [2( 2)-H], [4-H-2] and [2,5-H-2(2)]isotopomers of thiazole with the DFT (d ensity functional theory)/B3LYB/6-31G* method.