INVESTIGATION OF THEORETICAL PROPERTIES OF NOVEL 1-(MORPHOLINE-4-YL-METHYL)-3-METHYL -4-(4-ETHOXYBENZYLIDENAMINO)-4,5-DIHYDRO -1H-1,2,4-TRIAZOL-5-ONE MOLECULE.

In this study, 1-(morpholine-4-yl-methyl)-3-methyl-4-(4-ethoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one was synthesized from the reaction of 3-methyl-4-(4-ethylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazole-5-one with morpholine and formaldehyde and characterized by IR, 1HNMR, 13C-NMR spectral data. Then, the atomic structure of compound has been optimized using B3LYP/631G(d) and HF/631G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values, IR absorption frequencies, bond angles, bond lengths, dipole moments, mulliken charges, HOMOLUMO energies and total energy of the compound with both methods were calculated theoretically by using the program package Gaussian G09W. In addition, IR, 1H-NMR, 13C-NMR theoretical spectral data were compared with specific experimental data. [ABSTRACT FROM AUTHOR]