@article{Đinh_Trần_2021, title={Antioxidant ability of 1-phenyl-3-(2-pyridyl)-2-thiourea: combined experimental/computational studies}, volume={130}, url={https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6250}, DOI={10.26459/hueunijns.v130i1C.6250}, abstractNote={<p>2,2-Diphenyl-1-picrylhydrazyl (DPPH<sup>•</sup>) and 2,2’-azinobis (3-ethylbenzothiazoline-6-sulfonate) (ABTS<sup>•+</sup>) were used in this study. IC50 values of 1-phenyl-3-(2-pyridyl)-2-thiourea (PPTU) with DPPH<strong><em><sup>•</sup></em></strong> and ABTS<sup>•+</sup> are 1.3 × 10<sup>-3</sup> and 1.1 × 10<sup>-3</sup> M. Quantum chemical calculations were performed at the M05-2X/6-311++G(d,p) level to construct a potential surface of the reaction and calculate the rate constants according to hydrogen atom transfer (HAT) and single electron transfer (SET) mechanisms. The reaction between PPTU and HOO<sup>•</sup> free radicals mainly occurs with the HAT mechanism. The portion of product under this mechanism accounts for 99.99% of the total products. N2-H17 is the most favored hydrogen transfer position in the PPTU molecule with the rate constant of 1.44 × 10<sup>-1</sup> M<sup>-1</sup>·s<sup>-1</sup>.</p>}, number={1C}, journal={Hue University Journal of Science: Natural Science}, author={Đinh , Quý Hương and Trần, Đồng Linh Chi}, year={2021}, month={Sep.}, pages={85-95} }