| 密度泛函法研究金丝桃素的结构特性与光活性 |
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| 引用本文： | 毛淑才.密度泛函法研究金丝桃素的结构特性与光活性[J].仲恺农业工程学院学报,2011,24(2). |
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| 作者姓名： | 毛淑才 |
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| 作者单位： | 仲恺农业工程学院化学化工学院,广东广州,510220 |
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| 摘 要： | 采用密度泛函法（Density functional theory method,DFT）在6-31G＊基组水平上对金丝桃素（Hypericin,4,4′,5,5′,7,7′-六羟基-2,2′M甲基-中位-萘骈二蒽酮,化学式为C30H16O8）的分子结构、轨道能量、电荷布居、红外图谱等进行了研究,并对分子中的不同氢键类型以及光活性的本质特性进行了讨论;同时对部分计算结果与实验数据进行了对比分析.结果表明,金丝桃素易于与生物分子发生作用从而破坏病变分子;理论计算的数据与一些已知的实验数据具有较好的吻合性,说明计算结果有效.
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| 关 键 词： | 金丝桃素 密度泛函 光活性 |
Study on the structure properties and photo activity of hypericin with density functional theory |
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| Abstract: | Structure properties,orbit energies,electron populations,IR spectrums etc of hypericin were studied by the density functional theory method at 6-31G level.Different kinds of hydrogen bonds and photo activity characteristic were discussed.All data indicated that hypericin tends to interact with bio-molecula to destroy the pathological ones.Part calculation results and experiment data were contrasted and analyzed,which showed that calculation data were consistent with some experiment data and the calculations were valid. |
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| Keywords: | Hypericin density functional theory method photo activity |
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