【摘要】 理论设计了一类新型的抗氧化剂4,5-dihydroxyisoquinolines(DHIQS),并用密度泛函理论(density functional theory,DFT)在(RO)B3LYP/6-311+G(2d,2p)∥B3LYP/6-31G(d)水平上研究了它们的结构-活性关系.研究表明,4,5-dihydroxyisoquinoline(DHIQ)和活泼抗氧化剂1,8-naphthalenediol(DIOL)的活性相当,但是有更高的气态稳定性.对它的一系列对位取代衍生物研究表明,DHIQS比对等被取代的酚1,8-naphthalenediols(DIOLS)的O-H键的解离能(O-H EBDE)仅高约2~2.5kCal.mol-1,但是它们的电离势(EIP)比后者的高约8~9kCal.mol-1,这意味着DHIQS和DIOLS有相近的反应活性,却比后者的稳定性高许多.因而,DHIQS是一类活性高而又有可以接受的气态稳定性的优良抗氧化剂.更多还原

【Abstract】 A new class of antioxidants 4,5-dihydroxyisoquinolines(DHIQS)is designed theoretically and the structure-activity relationship of them is investigated by density functional theory(DFT)at the(RO)B3LYP/6-311+G(2d,2p)∥B3lyp/6-31G(d)level.Study shows that the reactivity of 4,5-dihydroxyisoquinoline is similar to that of the active antioxidant 1,8-naphthalenediol(DIOL),but the former has greater gas stability than that of the latter.Furthermore,the EBDE of DHIQS are roughly 2～2.5 kCal·mol-1 higher than those of the 1,8-naphthalenediols(DIOLS)counterparts,while the EIP values are about 8～9 kCal·mol-1 higher than those of the latter.This means that DHIQS possess similar rectivity toward chain-carrying peroxyl radicals as equivalently substituted phenols DIOLS,but greater stability to oxygen.Consequently,DHIQS are a new class of efficient antioxidants.更多还原