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

Abstract

2-Methoxy-4-[(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 (DFT/B3LYP, B3PW91) methods (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 (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 (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 (Jamróz, 2004). Theoretically calculated IR data are multiplied with appropriate adjustment factors (Merrick et al., 2007) and the data obtained according to DFT(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 (MEP) and MEP contour maps, the total density, the electron density and the electrostatic potential were calculated with same method and functions.