TY  - JOUR
T1  - 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
AU  - Kotan, Gul
AU  - Bahcecı, Sule
AU  - Yuksek, Haydar
PY  - 2018
DA  - August
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 295
EP  - 306
IS  - 2
LA  - en
AB  - 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.
KW  - 4
KW  - 5-Dihydro-1H-1
KW  - 2
KW  - 4-triazol-5-one
KW  - GIAO
KW  - HOMO-LUMO
KW  - UV-Vis
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UR  - https://dergipark.org.tr/en/pub/epstem/issue//455958
L1  - https://dergipark.org.tr/en/download/article-file/528343
ER  -