YENİ 3-(3-KLOROBENZİL)-4-(3-SİNNAMOİLOKSİBENZİLİDENAMİNO)-4,5-DİHİDRO-1H-1,2,4-TRİAZOL-5-ON BİLEŞİĞİNİN GAUSSİAN PROGRAMI KULLANILARAK SPEKTROSKOPİK ÖZELLİKLERİNİN İNCELENMESİ Murat Beytur, Haydar Yüksek Volume : 1 Issue : 1 Pages : 149-166 Year : 2014
Abstract 3-(3-chlorobenzyl)-4-(3-cinnamoyloxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized by the reaction of 3-(3-chlorobenzyl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one with 3-sinnamoiloksibenzaldehid.
In this study, 3-(3-chlorobenzyl)-4-(3-sinnamoiloksibenzilidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule has been optimized using B3LYP/631G (d) and HF/631G (d) basis set. Starting from this optimized structure with 1H-NMR and 13C-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. 948; 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, molecules of the bond angles, bond lengths, dipole moments, the HOMO-LUMO energy and total energy of the molecule with formal charges from both methods were found.