DFT Calculations Indicate that 1,4-Dihydropyridine Is a Promising Lead Antioxidant

By density‐functional‐theory (DFT) calculations, 1,4‐dihydropyridine (1) was found to be a powerful lead antioxidant with high H‐atom‐donating ability and relatively low pro‐oxidant activity. Moreover, two ethoxycarbonyl (EtOCO) substituents at C(2) and C(6) should further enhance its H‐atom‐donatin...

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Bibliographic Details
Published inHelvetica chimica acta Vol. 87; no. 6; pp. 1515 - 1521
Main Authors Wang, Lan-Fen, Zhang, Hong-Yu, Kong, Ling, Chen, Zhi-Wei, Shi, Jian-Guo
Format Journal Article
LanguageEnglish
Published Zürich WILEY-VCH Verlag 01.06.2004
WILEY‐VCH Verlag
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Summary:By density‐functional‐theory (DFT) calculations, 1,4‐dihydropyridine (1) was found to be a powerful lead antioxidant with high H‐atom‐donating ability and relatively low pro‐oxidant activity. Moreover, two ethoxycarbonyl (EtOCO) substituents at C(2) and C(6) should further enhance its H‐atom‐donating ability due to resonance effects.
Bibliography:ark:/67375/WNG-074FDRDW-V
ArticleID:HLCA200490138
istex:36FE612EA79EED227CE5F5D78FFFEA8F58F10094
ISSN:0018-019X
1522-2675
DOI:10.1002/hlca.200490138