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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Veröffentlicht in:Helvetica chimica acta 2004-06, Vol.87 (6), p.1515-1521
Hauptverfasser: Wang, Lan-Fen, Zhang, Hong-Yu, Kong, Ling, Chen, Zhi-Wei, Shi, Jian-Guo
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0018-019X
1522-2675
DOI:10.1002/hlca.200490138