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Theoretical elucidation of the radical-scavenging-activity difference of hydroxycinnamic acid derivatives
Kong, L(孔玲); Sun, ZL; Wang, LF; Zhang, HY; Yao, SD(姚思德)
2004
Source PublicationHELVETICA CHIMICA ACTA
ISSN0018-019X
Volume87Issue:2Pages:511
AbstractTo elucidate the nitrogen dioxide radical-scavenging-activity difference of three hydroxycinnamic acid derivatives (HCAs), i.e., caffeic acid (= 3-(3,4-dihydroxyphenyl)prop-2-enoic acid; 1), ferulic acid (=3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; 2), and sinapic acid (= 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid: 3), a combined density-functional-theory (DFT) method, labeled as B3LYP/6-31G(d)//AM1, was employed to calculate adiabatic ionization potentials (IPs) for parent molecules and anions derived by proton dissociation. It was found that not the IPs of the parent HCAs but those of the anions account well for the experimentally observed higher activity of caffeic acid as compared to those of the other two HCAs, suggesting that the antioxidant anion should be taken into consideration in the selection or rational design of novel antioxidants; this, however, was neglected in previous studies.
Indexed BySCI
Language中文
Funding Project应物所项目组
WOS IDWOS:000220372300023
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/9442
Collection中科院上海应用物理研究所2004-2010年
Recommended Citation
GB/T 7714
Kong, L,Sun, ZL,Wang, LF,et al. Theoretical elucidation of the radical-scavenging-activity difference of hydroxycinnamic acid derivatives[J]. HELVETICA CHIMICA ACTA,2004,87(2):511.
APA Kong, L,Sun, ZL,Wang, LF,Zhang, HY,&Yao, SD.(2004).Theoretical elucidation of the radical-scavenging-activity difference of hydroxycinnamic acid derivatives.HELVETICA CHIMICA ACTA,87(2),511.
MLA Kong, L,et al."Theoretical elucidation of the radical-scavenging-activity difference of hydroxycinnamic acid derivatives".HELVETICA CHIMICA ACTA 87.2(2004):511.
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