Gül Kotan, H. Yüksek
Sep 21, 2016
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Journal
Journal of the Turkish Chemical Society, Section A: Chemistry
Abstract
In this study, 1-(morpholine-4-yl-methyl)-3-benzyl-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one ( 1 ) was synthesized by the reaction of compound 3-benzyl-4-(4-isopropylbenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one with morpholine and formaldehyde. The structure of compound 1 was determined by IR, 1 H-NMR, 13 C-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. 1 H-NMR and 13 C-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, 1 H-NMR, 13 C-NMR theoretical spectral data were compared with certain experimental data.