Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4- Isopropylbenzylidene)-Amino)-1-(Morpholinomethyl)-1H-1,2,4- triazol-5(4H)-one Molecule

Abstract

In this study, 1-(morpholine-4-yl-methyl)-3-benzyl-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (1) was synthesized by the reaction of compound 3-benzyl-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one with morpholine and formaldehyde. The structure of compound 1 was determined by IR, 1H-NMR, 13C-NMR spectral data. Then, the synthesized compound 1 was optimized by using the B3LYP/6-31G (d,p) and HF/6-31G (d,p) basis sets. 1H-NMR and 13C-NMR isotropic shift values, IR absorption frequencies, bond angles, bond lengths, the HOMO-LUMO energy, electronegativity and mulliken charges were calculated theoretically by using the program package Gaussian G09W. In addition, IR, 1H-NMR, 13C-NMR theoretical spectral data were compared with certain experimental data.