2-(3-Ethyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-on-4-yl)-azomethine)-benzoic acid has been
optimized using DFT (B3PW91, B3LYP)/HF methods and 6-311G++ (d, p) basis sets. Then …

Density functional theory (DFT) is an inexpensive approach used to study the molecular
structure, many theoretical properties, biological activities and electronic properties of simple …

All theoretical calculations of 3-n-propyl-4-[2-(4-methoxybenzoxy)-3-methoxy]
benzylidenamino-4, 5-dihydro-1H-1, 2, 4-triazol-5-ones has been performed with …

In this study, the important application areas of triazoles have increased the interest in
studies related to them. In this study, the structural parameters, vibrational frequency, the …

2-Methoxy-4-[(3-p-methylbenzyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-one-4-yl) azomethine]
phenyl-2-methylbenzoate was optimized by using Density Functional Theory (DFT/B3LYP …

In this study, the quantum chemical computations of 3-(p-methoxybenzyl)-4-(4-
hydroxybenzylidenamino)-4, 5-dihydro-1H-1, 2, 4-triazol-5-one that is a triazole derivaties …

The molecule was studied with the method Density Functional Theory (DFT) using two
different the basis sets (6-311G (d, p)/3-21G) in the Gaussian 09W program. First, the most …

In the present study, 2-[3-(n-propyl)-4, 5-dihydro-1H-1, 2, 4-triazol-5-one-4-yl]-phenoxyacetic
acide was optimized by using B3LYP/6-311+ G (d, p) basis set. Firstly, IR data of the …

3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4, 5-dihydro-1H-1, 2, 4-triazol-5-one
has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G (d, p) …

The 3-(p-Methylbenzyl)-4-(4-methylthiobenzylidenamino-4, 5-dihydro-1H-1, 2, 4-triazol-5-
one Schiff base was synthesized for investigated some theoretical properties. Firstly, the …