Synthesis, characterization and quantum chemical calculations of substituted 1,2,4-triazoles

In the first stage of this thesis study, which was planned in two stages, two different thiosemicarbazide compounds were synthesized by the reaction of thiophene-2-carbohydrazide and two different isothiocyanates (benzyl isothiocyanate and p-tollyl isothiocyanate). Then potassium hydroxide is put in; 4-benzyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thione (1a) and 4-(p-tollyl)-5-(thiophene- 2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thione (1b) compounds were obtained. In the second part of the planned study, 4-benzyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thione (1a) and 4-(p- tollyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (1b) compounds reacted with 2-chloro-1-(3-methyl-3-mesityl-cyclobutyl)-ethanone in solution containing potassium carbonate and acetone,1-(3-Methyl-3-mesityl)-cyclobutyl-2-{[5-(thiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-ethanone (2a) and 1-(3-Methyl-3-mesityl)-cyclobutyl-2-{[5-(thiophen-2-yl)-4-(p-tollyl)-4H-1,2,4-triazole-3-yl]sulfanyl} ethanone (2b) compounds were obtained. These synthesized compounds were experimentally elucidated by spectroscopic techniques such as FT-IR, 1H-NMR and 13C-NMR. In addition, the experimentally obtained compounds were theoretically studied with methods such as Gaussian and Density Functional Theory (DFT) methods. It has been observed that the findings obtained as a result of both experimental and theoretical studies carried out support each other.