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 : 17 | Download : 11

Publication Date : 2017-01-08

Article Type : Research Paper

Abstract :In this study, 1-insert ignore into journalissuearticles values(morpholine-4-yl-methyl);-3-benzyl-4-insert ignore into journalissuearticles values(4-isopropylbenzylidenamino);-4,5-dihydro-1 H -1,2,4-triazol-5-one insert ignore into journalissuearticles values( 1 ); was synthesized by the reaction of compound 3-benzyl-4-insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(d,p); and HF/6-31G insert ignore into journalissuearticles values(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