Theoretical and Experimentical Properties of 3-Ethyl-4-(3-Acetoxy-4-Methoxy-Benzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One

Abstract

In the theoretical study, the 3-ethyl-4-(3-acetoxy-4-methoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-311G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. 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. IR absorption frequencies of this compound were calculated with same method. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to DFT method are formed using theoretical infrared spectrum. The veda4f program was used in defining IR data which were calculated theoretically. The thermodynamic parameters, HOMO and LUMO energies, electronic properties, Mulliken atomic charges of titled compound has been investigated by using Gaussian 09W program. The spectroscopic data of this compound has been calculated by using 6-311G(d) basis set with density functional method (DFT/B3LYP) and compared with experimental values.