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

Yıl 2018, Sayı: 2, 295 - 306, 19.08.2018

Gul Kotan Sule Bahcecı Haydar Yuksek

Öz

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) and
HF/631G (d,p) basis sets. IR absorption frequencies of analysed molecules were
calculated by two methods. The veda4f 
program, was used in defining IR data, which were calculated
theoreticall. 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 grafic according to
equatation of δ exp₌a+b. δ calc. The standard error values were
found via SigmaPlot program with regression coefficient of a and b constants.
The experimental and the obtained theoretical values were compared and found by
regression analysis that are accurete. 
Furthermore, electronic, geometric and thermodynamic parameters, UV-Vis
values, dipole moments, the HOMO-LUMO energy, total energy of the molecule,
bond angles, bond lengths and mulliken charges from both methods were
calculated.

Anahtar Kelimeler

4, 5-Dihydro-1H-1, 2, 4-triazol-5-one, GIAO, HOMO-LUMO, UV-Vis

Kaynakça

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