期刊
FOOD CHEMISTRY
卷 151, 期 -, 页码 198-206出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.foodchem.2013.11.064
关键词
Deoxybenzoins; Antioxidant mechanism; DFT; HAT; SET-PT; SPLET
资金
- Science and Technology Plan Projects of Xuzhou [XZZD1224]
- National Science Foundation of China [81202490, 81341084]
- Natural Science Foundation of Education Ministry of Jiangsu Province [11KJB350005]
- Zhen Xing Project of XZMC
- Priority Academic Program Development of Jiangsu Higher Education Institutions
- Innovative Practice Training Program for Students of Jiangsu Higher Education Institutions
Quantum chemical calculations based on the density functional theory (DFT) have been employed to study the relationship between the structure and the antioxidant activity of four polyphenolic deoxybenzoins (DOBs) in solvents and the gas phase. The three main working mechanisms, H-atom transfer (HAT), single electron transfer-proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) have been investigated. The calculated results closely matched experimental values. The results obtained prove that for the HAT mechanism, the most efficient system possessed ortho-dihydroxy functionality. The results suggested that HAT would be the most favourable mechanism for explaining the radical-scavenging activity of polyphenolic DOBs in the gas phase, whereas the SPLET mechanism is the thermodynamically favourable pathway in polar solvents. (C) 2013 Elsevier Ltd. All rights reserved.
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