COMPARATION OF THEORETICAL PROPERTIES OF 3-METHYL-4-(3-BENZOXY-4-METHOXYBENZYLIDENAMINO)-4, 5-DIHYDRO-1 H -1, 2, 4-TRIAZOL-5-ONE MOLECULE.

3-Methyl-4-(3-benzoxy-4-methoxybenzylidenamino)-4,5-dihydro-1 H -1,2,4-triazol-5-one molecule was optimized by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets. This optimized structures used to calculation of the different theoretical properties of the compound. 1 H-NMR and 13 C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The veda4f program was used in defining IR data. IR absorption frequencies were compared with experimental data. Infrared spectrums were composed by using the data calculated. Additionally, bond lengths, dipole moments, HOMO-LUMO energys, mulliken charges by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets of this compound were theoretically calculated. Finally, theoretical properties of the compound according to two different basis sets were compared.

3-Methyl-4-(3-benzoxy-4-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule was optimized by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets. This optimized structures used to calculation of the different theoretical properties of the compound. 1 H-NMR and 13 C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. The veda4f program was used in defining IR data. IR absorption frequencies were compared with experimental data. Infrared spectrums were composed by using the data calculated. Additionally, bond lengths, dipole moments, HOMO-LUMO energys, mulliken charges by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets of this compound were theoretically calculated. Finally, theoretical properties of the compound according to two different basis sets were compared.
In the present paper, theoretical values of compound were calculated theoretically on the computer. Molecule was optimized by using the B3LYP/HF 631G(d,p) and B3LYP/HF 6311G(d,p) basis sets (Frisch et al., 2009;Wolinski, Hilton & Pulay, 1990). Starting from this optimized structure with 1 H-NMR and 13 C-NMR spectral data ( Table 1) and IR spectral values according to GIAO (Wolinski et al., 1990) method was calculated using the method of Gaussian G09W program package in gas phase. Theoretically and experimentally values (Bahçeci et.al., 2016) were plotted according to exp =a +b. δ calc Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program ( Table 2).The correlation graphs for chemical shifts drawn with 1 H-NMR, 13 C-NMR and 1 H-NMR(DMSO), 13 C-NMR(DMSO) spectral data of the molecule (Fig. 3). Theoretically calculated IR data are multiplied with appropriate adjustment factors (Merrick et.al., 2007) and the data obtained according to HF and DFT method are formed using theoretical infrared spectrum (Fig. 4, 5). The identification of calculated IR data was used in veda4f program (Jamróz, 2004) (Table 3). Additionally, bond lengths ( Table 4), mulliken charges (Mulliken, 1955) (Table 5), the HOMO(the highest occupied molecular orbitals)-LUMO(lowest unoccupied molecular orbitals) energy (Fig. 5, 6) and dipole moments ( Table 6) of this compound was found by using two basis sets.   There is such a relationship between R 2 -values of the compound. Found standard error rate and a, b constants regression values were calculated according to formuleexp =a +b. δ calc Eq. These values for compound were shown in the table 2. Theoretical and experimental carbon and proton chemical shifts ratios between acording to a, b ve R 2 values, lineer a correlation were observed.
1024 Table 2:-The correlation data for chemical shifts of the molecule

Results and Discussion:-
In this work, geometrical parameters and spectroscopic parameters such as IR, 1 H-NMR and 13 C-NMR spectra of molecule are calculated by Density Functional Theory (DFT) and Hartree-Fock (HF) methods with the 631G(d,p) and 6311G(d,p) two different basis sets. Obtained spectroscopic parameters are compared with experimental data. Furthermore, calculated theoretical data with the 631G(d,p) and 6311G(d,p) basis sets are compared with each other. The chemical shifts in the calculations 1 H-NMR and 13 C-NMR and IR vibrational frequencies are found to be compatible with the experimental data. Theoretical and experimental carbon and proton chemical shifts ratios between acording to a, b ve R 2 values, lineer a correlation were observed.
Furthermore, IR vibrational frequencies experimentally carbonyl peak (C=O) in 1706 cm -1 and theoretically (C=O) peak in 1768 cm -1 for 631G(d,p), 1762 cm -1 for 6311G(d,p) were observed. The negative frequency in the IR data was not found. This result, structure of compound were shown stable. In addition, bond lengths, dipole moments, the HOMO-LUMO energy and mulliken charges are calculated theoretically by using the B3LYP/HF 631G(d,p) and 6311G(d,p) basis sets.