Gaussıan Calculatıons of 3-(p-Chlorobenzyl)-4-(3,4- Dihydroxybenzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One and NAcetyl Derivative using B3lyp and HF Basis Sets

Abstract

3-p-Chlorobenzyl-4-(3,4-dihydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (1) and 1-acetyl-3-p-chlorobenzyl-4-(3,4-dihydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (2) were described in the literature.In this study, these compounds were optimized by using the B3LYP/631G (d,p) andHF/631G (d,p) basis sets. IR absorption frequencies of analysed molecules werecalculated by two methods. The veda4fprogram, was used in defining IR data, which were calculatedtheoreticall. 1H-NMR and 13C-NMR isotropic shift valueswere calculated by the method of GIAO using the program package Gaussian G09.Experimental and theoretical values were inserted into the grafic according toequatation of δ exp=a+b. δ calc. The standard error values werefound via SigmaPlot program with regression coefficient of a and b constants.The experimental and the obtained theoretical values were compared and found byregression analysis that are accurete.Furthermore, electronic, geometric and thermodynamic parameters, UV-Visvalues, dipole moments, the HOMO-LUMO energy, total energy of the molecule,bond angles, bond lengths and mulliken charges from both methods werecalculated.