Yelda Bingöl Alpaslan

TL;DR: Theoretical study of thiol-thione tautomeric forms of 1,2,4-triazole derivative with Schiff base was performed by the density functional theory (DFT) method with 6-311++G(d,p) basis set as mentioned in this paper.

TL;DR: CPMD has effective FRAP, HPSA, FRSA and FICA, when compared with standards, and antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods.

TL;DR: The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data.

TL;DR: In this article, the molecular geometric structure analysis, vibrational frequencies, electronic absorption spectroscopy, frontier molecular orbital energies, and molecular electrostatic potential of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule have been calculated by using density functional theory calculations with the 6-311++G(d,p) basis set in the ground state, for the first time.

TL;DR: In this article, the density functional method (DFT) with 6-311++G(d,p) basis set and compared with the experimental data was used to obtain the optimized geometric parameters obtained by using DFT.