Abstract In this study, firstly 3-methyl-4-amino-4,5-dihydro-1H-1,2,4-riazole-5-one requiring for this study were synthesized. Then, the reaction of this compound with 2-acetoxy-3-methoxybenzaldehyde, which was synthesized by the reaction of 2-hydroxy-3-methoxybenzaldehyde with aceticanhydride, was investigated and novel 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one was obtained.
The theoritical calculation of 3-methyl-4-(2-acetoxy-3-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimizated by using of B3LYP/6311G(d,p) and HF/6311G(d,p) basic sets.
With Gaussian 09W programme, 1HNMR and 13C NMR chemical shift values were calculated and compared with experimental data. Bond angles, bond lenghts, HOMO-LUMO energies, formal charges, dipole moments and energy of molecule were calculated by using B3LYP/6311G(d,p) and HF/6311G(d,p) methods.