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中文摘要：
用AMI半经验和密度泛函计算相结合的量子化学方法，计算了15种黄酮类化合物的解离焓（O-H BDE）和电离势（IP），以此为理论指标评价了这些化合物清除自由基的活性，并讨论了部分化合物抗氧化活性的构效关系．计算得到在非极性溶剂中3，7，8号化合物清除自由基活性最高，活性最低的是11，15号化合物；在极性溶剂中3，4，5号化合物清除自由基活性最高；可以得出，3号化合物（3，7，3’，4’-四羟基黄酮）无论在极性和非极性溶剂中均具有较强的清除自由基活性，提示其可能作为抗氧化、抗肿瘤、抗菌和抗病毒等药物的有效成分．
英文摘要：
A kind of combined quantum chemistry method （DFT/AM 1） is employed to calculate 0--H bond dissociation enthalpies （BDEs） and ionization potentials （IPs） of fifteen flavonoids, by which their antioxidative activities are evaluated, and the structure-antioxidative activity relationship of some of these compounds is discussed. It was found that in non-polar solvents compounds 3,7 and 8 have the highest activity, and compounds 11,15 have the lowest activity to scavenge free radicals. And in polar solvents compounds 3,4 and 5 have the highest activity to scavenge free radicals. It can be concluded that in polar and non-polar solvents compound 3 （3,7,3＇ ,4＇-Tetrahydroxyflavone）has the highest activity to scavenge free radicals, suggesting that it is a potential efficient drug for anti-tumor, anti-bacteria and anti-virus.
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