Reaction mechanism of 1-(4-methoxyphenyl)-2-selenourea and HOO• from quantum chemical calculation perspectives
Vol. 129 No. 1C (2020), Original Article
Vol. 129 No. 1C (2020)

Reaction mechanism of 1-(4-methoxyphenyl)-2-selenourea and HOO• from quantum chemical calculation perspectives

Original Article
https://doi.org/10.26459/hueuni-jns.v129i1C.5695
Published 2020-06-30
Dinh Quy Huong
Department of Chemistry, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
https://orcid.org/0000-0002-2610-7151
Tran Duong
Department of Chemistry, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
Pham Cam Nam
Department of Chemistry, University of Science and Technology, The University of Danang, 54 Nguyen Luong Bang St., Danang, Vietnam
https://orcid.org/0000-0002-7257-544X
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How to Cite

1.
Hương Đinh Q, Dương T, Nam PC. Reaction mechanism of 1-(4-methoxyphenyl)-2-selenourea and HOO• from quantum chemical calculation perspectives. hueuni-jns [Internet]. 2020Jun.30 [cited 2024Nov.14];129(1C):5-14. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/5695
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Abstract

The density functional theory (DFT) has been used to study the antioxidant capacity of 1-(4-methoxyphenyl)-2-selenourea (CH3O–PSeU) in reaction with HOO•. Three reaction mechanisms (hydrogen atom transfer (HAT), single electron transfer (SET), and radical adduct formation (RAF)), and reaction rate constants were investigated and calculated. The results show that the HAT mechanism is generally more predominant than the SET and HAT ones. The quantity of products under this mechanism accounts for 99,9% of the total products. N12–H13 is the most favored hydrogen transfer position with the highest rate constant at 4,1×106 M–1·s–1.

https://doi.org/10.26459/hueuni-jns.v129i1C.5695
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