Investigation on Molecular Structure, Vibrational Analysis and Thermodynamic Properties of 1-(2,6-dimethylmorpholine-4-yl-methyl)-3-methyl-4-[3-ethoxy-(4-benzenesulfonyloxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Authors : Hilal MEDETALİBEYOĞLU, Haydar YÜKSEK, Gül ÖZDEMİR

Pages : 76-85

Doi:10.33435/tcandtc.469783

View : 21 | Download : 6

Publication Date : 2019-12-15

Article Type : Research Paper

Abstract :In this article, 1-insert ignore into journalissuearticles values(2,6-dimethylmorpholine-4-yl-methyl);-3-methyl-4-[3-ethoxy -insert ignore into journalissuearticles values(4-benzenesulfonyloxy);-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one has been theoretically studied. All quantum chemical calculations were carried out by using Gaussian 09W program package and GaussView molecular visualization program. The 1 H and 13 C NMR chemical shifts of the title molecule were calculated by the GIAO method and compared with experimental results. Theoretical and experimental values were plotted according to d exp=a+b. d calc. The standard error values were found via the Sigma plot with regression coefficient of a and b constants. The vibrational frequency values of this compound have been calculated by using 6-31Ginsert ignore into journalissuearticles values(d,p); basis set with DFT and HF methods and these values are multiplied with appropriate adjustment factors. The veda4f program was used in defining IR data. The polarizability insert ignore into journalissuearticles values(α);, hyperpolarizability insert ignore into journalissuearticles values(β);, dipole moment along with molecular electrostatic potential surface have been calculated. The molecular electrostatic potential insert ignore into journalissuearticles values(MEP); map was calculated to assign reactive site on the surface of the molecule. The calculated electronic, structural insert ignore into journalissuearticles values(bond lengths and bond angles);   and several thermodynamic parameters of title molecule were performed using the Hartree-Fock insert ignore into journalissuearticles values(HF); and density functional methods insert ignore into journalissuearticles values(DFT/B3LYP); with 6-31Ginsert ignore into journalissuearticles values(d,p); basis set.
Keywords : mannich bases, GIAO, DFT B3LYP, 6 31G d, p, basis set