| 壳聚糖－戊二醛的量子化学从头算 |
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| 引用本文： | 张爱黎,翟秀静,翟玉春. 壳聚糖－戊二醛的量子化学从头算[J]. 分子科学学报, 2000, 16(2) |
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| 作者姓名： | 张爱黎 翟秀静 翟玉春 |
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| 摘 要： | 采用量子化学从头算方法研究了壳聚糖-戊二醛交联膜的稳定结构，研究了壳聚糖和戊二醛通过氨醛缩合形成阳离子膜的几何构型、键能、键序和电子迁移，讨论了膜的成键形式和稳定性．
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| 关 键 词： | 壳聚糖 量子化学从头算 壳聚糖膜 |
Quantum ab initio studies on the chitosan membrane |
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| ZHANG Ai-li,ZHAI Xiu-jing,ZHAI Yu-chun. Quantum ab initio studies on the chitosan membrane[J]. Journal of Molecular Science, 2000, 16(2) |
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| Authors: | ZHANG Ai-li ZHAI Xiu-jing ZHAI Yu-chun |
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| Abstract: | The Structure of Chitosan membrane were studied by Ab inito quantum chemicalcalculation. The calculation showed that combination of amino group and aldehyde groupwere the most stable structure. The calculation discussed the geometric configuration energy.The transter of electronic cloud and bond order of anion membrane. |
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| Keywords: | chitosan membrane quantum ab initio calculation membrane structure studies |
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