| 密度泛函理论研究总姜黄素的结构和性质 |
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| 引用本文： | 曾花,刘永香,段红霞.密度泛函理论研究总姜黄素的结构和性质[J].广东化工,2012(4):80-81. |
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| 作者姓名： | 曾花 刘永香 段红霞 |
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| 作者单位： | [1]广西师范学院化学与生命科学院,广西南宁530001 [2]中国农业大学理学院,北京100193 |
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| 摘 要： | 采用量子化学软件Gaussian03在B3LYP/6-31+G(d)水平下使用密度泛函理论方法优化3种姜黄素的分子结构并计算频率。根据前沿分子轨道理论及原子净电荷等量化参数,分析了化合物的结构与活性关系。
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| 关 键 词： | 总姜黄素 密度泛函 原子净电荷 |
Studies on Structures and Properties of Curcumin Analogues by Density Functional Theory Method |
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| Zeng Hua,Liu Yongxiang,Duan Hongxia.Studies on Structures and Properties of Curcumin Analogues by Density Functional Theory Method[J].Guangdong Chemical Industry,2012(4):80-81. |
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| Authors: | Zeng Hua Liu Yongxiang Duan Hongxia |
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| Affiliation: | 1.College of Chemistry and Life Sciences Guangxi Teachers Education University,Nanning 530001; 2.College of Science China Agricultural University,Beijing 100193,China) |
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| Abstract: | The structures of Curcumin analogues were optimized and frequency calculated with Density Functional methods（b3lyp） at 6-31＋G（d） base set by quantum chemistry calculation software of Gaussian 03.The relationships between the properites and the molecular structure of Curcuimin analogues are analyzed and deduced with the frontier molecular orbital theory and quantum chemical parameters such as atomic net charge,and so on. |
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| Keywords: | curcumin analogues density functional theory atomic net charge |
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