Newly Synthesized Aminothiazole Based Disazo Dyes and Their Theoretical Calculations

Abstract

This study consists of two parts, experimental and theoretical. In the first part, ten new aminothiazole based disazo dyes (4a-e, 5a-e) were synthesized. Structures of these synthesized dyes were confirmed by 1H-NMR, FT-IR and UV–Vis spectra. In the second part, employing the B3LYP level with the 6-311G(d,p) basis set, in the ground state, the molecular geometry and vibrational frequency calculations were performed by the density functional theory (DFT). The gauge independent atomic orbital (GIAO) method was carried out to investigate the chemical shifts values. Time-dependent DFT (TD-DFT) approach was used to determine the HOMO–LUMO calculations. As a result of our study, it was observed that the computational spectroscopic values of the synthesized disazo compounds were compatible with the experimental values.