| 木犀草素与胞嘧啶相互作用的理论研究 |
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| 引用本文： | 向铮,吴秀,郑妍,蔡皖飞,李来才,田安民.木犀草素与胞嘧啶相互作用的理论研究[J].化学学报,2011,69(17):1980-1986. |
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| 作者姓名： | 向铮 吴秀 郑妍 蔡皖飞 李来才 田安民 |
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| 作者单位： | 1. 四川师范大学化学与材料学院,成都,610066
2. 四川大学化学学院,成都,610064 |
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| 基金项目： | 四川省青年基金; 四川省教育厅青年基金(No.10ZB009)资助项目 |
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| 摘 要： | 采用密度泛函理论中的B3LYP方法,在6-31＋G＊基组水平上对木犀草素、胞嘧啶、木犀草素-胞嘧啶复合物进行结构优化和振动频率分析,得到了12种稳定复合物.并应用分子中的原子理论（AIM）分析、自然键轨道（NBO）理论分析得到复合物氢键性质和特征.通过基组重叠误差（BSSE）校正后的相互作用能、成键临界点电荷密度、二阶...
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| 关 键 词： | 密度泛函理论 氢键 基组重叠误差 胞嘧啶 木犀草素 |
Theory Study on Hydrogen Bonding Interaction between Luteolin and Cytosine |
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| Xiang,Zhenga Wu,Xiua Zheng,Yana Cai,Wanfeia Li,Laicai,a Tian,Anminb.Theory Study on Hydrogen Bonding Interaction between Luteolin and Cytosine[J].Acta Chimica Sinica,2011,69(17):1980-1986. |
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| Authors: | Xiang Zhenga Wu Xiua Zheng Yana Cai Wanfeia Li Laicai a Tian Anminb |
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| Institution: | Xiang,Zhenga Wu,Xiua Zheng,Yana Cai,Wanfeia Li,Laicai,a Tian,Anminb(a College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066)(b College of Chemistry,Sichuan University,Chengdu 610064) |
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| Abstract: | Density function B3LYP method has been used to optimize the geometries of the luteolin,cyto-sine and luteolin-cytosine complexes at 6-31+G* basis.The vibrational frequencies have been studied at the same level to analyze these twelve complexes,respectively.Theories of atoms in molecules(AIM) and natural bond orbital(NBO) have been utilized to investigate the hydrogen bonds involved in all the systems.The interaction energies of all the complexes was corrected by basis set superposition error(BSSE).By the an... |
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| Keywords: | density functional theory hydrogen bond basis set superposition error cytosine luteolin |
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