SYNTHESIS, ELECTRONIC AND SPECTRAL PROPERTIES OF NEW 1,3,4-THIADIAZOLE COMPOUNDS AND THE SPECTRAL ANALYSIS OF THEIR CONFORMERS USING DENSITY FUNCTIONAL THEORY

In this study, new 1,3,4-thiadiazole compounds were synthesised and characterised by FT-IR, 1H-NMR, UV-vis spectroscopy and elemental analysis, Furthermore, the relationship between the electronic and spectral data of the 16 conformers of each compound was investigated by theoretical calculations; the theoretical data were compared with the experimental results. The B3LYP hybrid functional level with a 6-311++g(2d,2p) basis set was used to obtain the ground state geometries, frontier molecular orbital energies, band gap energies and chemical reactivity parameters and to perform a spectral anal...