Quantum Chemical Calculations of 2-Methoxy-4-[(3-p-Methylbenzyl-4,5-Dihydro-1H-1,2,4-Trıazol-5-One-4-YL)Azomethine] Phenyl-2-Methylbenzoate Molecule

Authors : Gul KOTAN, Haydar YUKSEK

Pages : 10-20

View : 13 | Download : 5

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :2-Methoxy-4-[insert ignore into journalissuearticles values(3-p-methylbenzyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl); azomethine] phenyl-2-methylbenzoate was optimized by using Density Functional Theory insert ignore into journalissuearticles values(DFT/B3LYP, B3PW91); methods insert ignore into journalissuearticles values(Frisch et al., 2009; Wolinski et. al., 1990);. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09 insert ignore into journalissuearticles values(Wolinski et al., 1990);. Theoretical and experimental values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. Experimental data obtained from the literature insert ignore into journalissuearticles values(Yüksek et al., 2018);. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Furthermore, the veda4f program was used in defining of IR data theoretically insert ignore into journalissuearticles values(Jamróz, 2004);. Theoretically calculated IR data are multiplied with appropriate adjustment factors insert ignore into journalissuearticles values(Merrick et al., 2007); and the data obtained according to DFTinsert ignore into journalissuearticles values(B3LYP, B3PW91); method are formed using theoretical infrared spectrum. Also, dipole moments, the HOMO-LUMO energy, ΔEg, total energy of the molecule, bond lengths and Mulliken charges, the molecular surfaces such as molecular electrostatic potential insert ignore into journalissuearticles values(MEP); and MEP contour maps, the total density, the electron density and the electrostatic potential were calculated with same method and functions.
Keywords : 1, 2, 4 Triazol 5 one, DFT, Gaussian G09, HOMO LUMO