| 壳聚糖交联膜的量子化学研究 |
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| 引用本文： | 张孔辉,翟秀静,何怡江,翟玉春.壳聚糖交联膜的量子化学研究[J].哈尔滨师范大学自然科学学报,1997(5). |
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| 作者姓名： | 张孔辉 翟秀静 何怡江 翟玉春 |
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| 作者单位： | 哈尔滨师范大学(张孔辉)，东北大学(翟秀静，何怡江，翟玉春) |
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| 摘 要： | 采用Gaussian92程序，用AMI半经验量子化学方法优化壳聚糖交联膜模型的分子结构，在此基础上用从头算Sto—3g方法最优点的单点计算，研究了壳聚糖-戊二醛交联膜的几何构型、能量、健序和电子迁移。
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| 关 键 词： | 壳聚糖交联膜 壳聚糖膜结构 量子化学计算 |
QUANTUM CHEMISTRY STUDY ON THE CHITIN MEMBRANE |
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| Zhang Konghui, Zhai Xiujing ,Hei Yijiang, Zhai Yuchun.QUANTUM CHEMISTRY STUDY ON THE CHITIN MEMBRANE[J].Natural Science Journal of Harbin Normal University,1997(5). |
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| Authors: | Zhang Konghui Zhai Xiujing Hei Yijiang Zhai Yuchun |
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| Institution: | Zhang Konghui; Zhai Xiujing ;Hei Yijiang; Zhai Yuchun(Harbin Normal University) (Northeastr Univesity) |
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| Abstract: | The structure of chitin complex membrane was researched by semi-empirical and ab initio quantum chemical calculation. The calculation showed that the combination of amino-group and aldehyde group was the most stable strUCtUre. The calculation discussed the geometric configuration energy, the transfer of electronic cloud and bond order. |
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| Keywords: | Chitin complex membrance Chilin membrance structure quantum chemical calculation |
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