The Investigation of Molecular and Spectroscopic Properties of 3-Ethyl-4-(4- cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Compound Using B3LYP and HF Basis Sets

Authors : Murat BEYTUR, Haydar YÜKSEK

Pages : 200-215

View : 24 | Download : 11

Publication Date : 2019-12-27

Article Type : Research Paper

Abstract :In this study, we reported a combined experimental and theoretical study on 3-ethyl-4-insert ignore into journalissuearticles values(4-cinnamoyloxybenzylidenamino);-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by 1H and 13C NMR and FT-IR spectra. The molecular geometry, gauge including atomic orbital insert ignore into journalissuearticles values(GIAO);, Experimental and theoretical values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via Sigma Plot program with regression coefficient of a and b constants. Also, the calculated IR data of compound were calculated in gas phase by using of 6-31Ginsert ignore into journalissuearticles values(d); basis set of B3LYP method and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. 1H and 13C NMR chemical shift values, vibrational frequencies and HOMO-LUMO analyses properties, Mulliken’s atomic charges, dipole moment and total energy of the title compound in the ground state were investigated by using Hartree-Fock insert ignore into journalissuearticles values(HF); and density functional theory insert ignore into journalissuearticles values(DFT/B3LYP); methods with 6-31Ginsert ignore into journalissuearticles values(d); basic set. Obtained results indicate that there is a good agreement between the experimental and theoretical data.
Keywords : 4 5 dihydro 1H 1 2 4 triazol 5 on, Gaussian 09W, GIAO, B3LYP, HF, 631G d, basic set