SPECTROSCOPIC PROPERTIES OF 3-BENZYL-4-[3-(3-NITROBENZOXY)-4- METHOXYBENZYLIDENEAMINO]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ONE MOLECULE

Authors : Fevzi Aytemiz, Haydar Yüksek, Murat Beytur

Pages : 62-71

View : 30 | Download : 11

Publication Date : 2017-12-29

Article Type : Research

Abstract :3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one with 3-nitrobenzoxy-4-methoxybenzaldehyde. The molecule has been optimized using B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from this optimized structure with 1 H-NMR and 13 C-NMR and IR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase. Theoretically and experimentally values 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. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to HF and DFT method are formed using theoretical infrared spectrum. The identification of  calculated IR data was used in veda4f program. Experimentally and theoretically UV-vis values in ethanol were calculated and compared. Additionally, the HOMO-LUMO energy of the molecule obtained from both methods was described.
Keywords : Theoretical, HOMO-LUMO, 1.2.4-Triazol-5-one.