INVESTIGATION OF TAUTOMERIC STRUCTURES OF 6-AZA-2-THIOURACIL-5-CARBOXYLIC ACID USING VIBRATIONAL SPECTROSCOPY ALONG WITH DFT THEORETICAL METHOD

Molecular structure, tautomeric forms, vibrational modes, optic and electronic properties of 6-Aza-2-thiouracil-5-carboxylic acid (6A2T5CA) molecule were characterized by FT-IR, Raman, UV-VIS spectral methods DFT method. The experimental results Show that FT-IR Raman spectroscopic could be used to determine the different forms 6A2T5CA clearly. Although title has such as oxo hydroxy because inter molecular interactions, it other well due intra interaction functional groups within molecule. In particular, structures change between each depending on solvent. Differences in some bands observed IR spectra which dissolved ethanol water solid form. These differences especially N-H O-H groups. addition, optimized structures, energy values, transitions HOMO-LUMO values calculated using B32LYP/6-311G(2d,2p) level theory. Experimentally obtained compared with theoretically was indicated there a good agreement other. It also form when ethanol, however another water.