- Journal of the Turkish Chemical Society Section A: Chemistry
- Vol: 3 Issue: 3 Special Issue
- Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4- Isopropylbenzylidene)-Amino)-1-(Morphol...
Theoretical and Spectroscopic Studies of (E)-3-Benzyl-4-((4- Isopropylbenzylidene)-Amino)-1-(Morpholinomethyl)-1H-1,2,4- triazol-5(4H)-one Molecule
Authors : Gül Kotan, Haydar Yüksek
Pages : 381-392
Doi:10.18596/jotcsa.08773
View : 12 | Download : 3
Publication Date : 2017-01-08
Article Type : Research
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.Keywords : Mannich bases, HOMO-LUMO energy, B3LYP 631G (d, p), HF 631G (d, Gaussian 09W