Microwave assigment synthesis and theoritical calculations of benzotriazole substi̇tue 1,2,4-triazoles compounds

In the first step of this study; Ethyl 2-(1H-benzotriazole-1-yl) compound was synthesized from the reaction of benzotriazole and ethylbromacetat. After that, 2-(1H-benzotriazole-1-yl)acetohydrazide compound was synthesized by reaction of this compound with hydrazine hydrate. Benzotriazole substitue thiocarbothioamide derivative compounds were synthesized from the reaction of the different isothiocyanate with the compound. Benzotriazole substitüe 1,2,4-triazole compounds were synthesized with cyclic reaction of this compound. The synthesis were realized traditionaly method as well as microwave method. For this new method; the best suitable methods at the microwave conditions were realized. After; the optimization of parameter such as power, temperature and time. In the second step of this study; the theoretical calculations of these compounds were calculated. The calculations were realized by using Gaussian Package Program with DFT techniques. The parameters were investigated with these program such as, HOMO and LUMO orbital energies, Mulliken charges of atoms HOMO-1 and LUMO+1 energies to determine molecule activity, theoric NMR, IR spectrums and the rapport of these spectrums.