| 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. 壳聚糖—戊二醛的量子化学从头算[J]. 分子科学学报, 2000, 16(2): 82-87 |
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| 作者姓名： | 张爱黎 翟秀静 |
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| 作者单位： | [1]抚顺石油学院石油化工分院材料化学系,辽宁抚顺 [2]东北大学材料冶金系,辽宁沈阳 |
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| 基金项目： | 国家自然科学基金!59374169 |
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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 戊二醛 交联膜 |
| 文章编号： | 1000-9035(2000)02-0082-06 |
| 修稿时间： | 1999-12-29 |
Quantum ah initio studies on the chitosan membrane |
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| ZHANG Ai-li,ZHAI Xiu-jing,ZHAI Yu-chun. Quantum ah initio studies on the chitosan membrane[J]. Journal of Molecular Science, 2000, 16(2): 82-87 |
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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 chemical calculation. The calculation showed that combination of amino group and aldehyde group were the most stable structure. The calculation discussed the geometric configuration energy. The transter of electronic cloud and ford order of anion membrane. |
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| Keywords: | chitosan membrane quantum ab initio calculation membrane structure studies. |
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