Antioxidant ability of 1-phenyl-3-(2-pyridyl)-2-thiourea: combined experimental/computational studies
Vol. 130 No. 1C (2021), Original Article
Vol. 130 No. 1C (2021)

Antioxidant ability of 1-phenyl-3-(2-pyridyl)-2-thiourea: combined experimental/computational studies

Original Article
https://doi.org/10.26459/hueunijns.v130i1C.6250
Published 2021-09-30
Dinh Quy Huong*
University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
https://orcid.org/0000-0002-2610-7151
Tran Dong Linh Chi
University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
PDF (Vietnamese)

Keywords

antioxidant
rate constant
potential surface PPTU
chống oxy hóa
HAT
hằng số tốc độ
bề mặt thế năng

How to Cite

1.
Đinh QH, Trần Đồng LC. Antioxidant ability of 1-phenyl-3-(2-pyridyl)-2-thiourea: combined experimental/computational studies. hueuni-jns [Internet]. 2021Sep.30 [cited 2024Apr.26];130(1C):85-9. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/6250
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Abstract

2,2-Diphenyl-1-picrylhydrazyl (DPPH•) and 2,2'-azinobis (3-ethylbenzothiazoline-6-sulfonate) (ABTS•+) were used in this study. IC50 values of 1-phenyl-3-(2-pyridyl)-2-thiourea (PPTU) with DPPH• and ABTS•+ are 1.3 × 10-3 and 1.1 × 10-3 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• 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 × 10-1 M-1·s-1.

https://doi.org/10.26459/hueunijns.v130i1C.6250
PDF (Vietnamese)

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