| 五味子素A、B和五味子丙素的密度泛函研究 |
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| 引用本文： | 郭金福,黄东枫,屈凌波,刘院英.五味子素A、B和五味子丙素的密度泛函研究[J].分子科学学报,2009,25(2). |
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| 作者姓名： | 郭金福 黄东枫 屈凌波 刘院英 |
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| 作者单位： | 1. 安阳师范学院化学系,河南安阳,455002
2. 安阳师范学院化学系,河南安阳455002;河南工业大学,河南郑州450000 |
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| 摘 要： | 采用密度泛函B3LYP方法在6-31G基组水平上对五味子素A、B及五味子丙素3种五味子提取物进行了优化计算,并从平衡几何构型、前线分子轨道、净电荷分布等方面对计算结果做了比较.计算结果表明分子中的二氧五环对分子的药物活性具有较大影响.随着分子中二氧五环数目的增加,分子中联苯环扭转角减小,前线轨道能级和能级差都减小,联苯环上正电荷增加,由此可判断3种分子活性顺序应为五味子丙素>五味子素B>五味子素A.
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| 关 键 词： | 五味子素A 五味子素B 五味子丙素 密度泛函 |
A density functional study of schisandrin A,B,and C |
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| GUO Jin-fu,HUANG Dong-feng,QU Ling-bo,LIU Yuan-ying.A density functional study of schisandrin A,B,and C[J].Journal of Molecular Science,2009,25(2). |
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| Authors: | GUO Jin-fu HUANG Dong-feng QU Ling-bo LIU Yuan-ying |
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| Institution: | 1.The Chemistry Department of Anyang Teachers College;Anyang 455002;China;2.Henan University of Technology;Zhengzhou 450000;China |
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| Abstract: | Schisandrins A,B,and C belong to biologically active dibenzocyclooctene ligans which are extracted from Schisandra.In this study,the equilibrium geometries,frontier molecule orbital energies,net charge,dipole moments,and vibrational frequencies have been calculated at the B3LYP/6-31G level,and the comparison among the three molecules have been made.The results show that as the increase of the number of dioxygen pentactclic ring,the torsion angel between two benzene ring,the energies and energy gap of fronti... |
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| Keywords: | schisandrin A schisandrin B schisandrin C density functional method |
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