Antioxidant properties of xanthones extracted from the pericarp of Garcinia mangostana (Mangosteen): A theoretical study

被引：55

作者：

Nguyen Minh Thong ^{[1
]}

Duong Tuan Quang ^{[2
]}

Ngoc Hoa Thi Bui ^{[3
]}

Duy Quang Dao ^{[4
]}

Pham Cam Nam ^{[3
]}

机构：

[1] Univ Danang, Kon Tum, Vietnam

[2] Hue Univ Coll Educ, Dept Chem, Hue, Vietnam

[3] Danang Univ Sci & Technol, Univ Danang, Dept Chem, Lien Chieu, Da Nang, Vietnam

[4] Duy Tan Univ, Inst Res & Dev, Da Nang, Vietnam

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 625卷

关键词：

BOND-DISSOCIATION ENTHALPIES; RADICAL SCAVENGING ACTIVITY; GEOMETRY OPTIMIZATION; MECHANISM; DFT; THERMODYNAMICS; KINETICS; IMOMM; OH;

D O I：

10.1016/j.cplett.2015.02.033

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A theoretical study on antioxidant properties of fourteen xanthones extracted from the pericarp of G. Mangostana has been performed. Three main reaction mechanisms are investigated: hydrogen atom transfer (HAT), single electron transfer-proton transfer (SETPT) and sequential proton loss electron transfer (SPLET). The O-H bond dissociation enthalpy (BDE), ionization energy (IE), proton affinity (PA) and electron transfer energy (ETE) parameters were computed in gas phase and water. The results show that HAT would be the most favorable mechanism for explaining antioxidant activity of xanthones in gas phase, whereas the SPLET mechanism is thermodynamically favored in water. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：30 / 35

页数：6

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