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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (7): 790-794. 上一篇    下一篇

研究论文

用分子动力学模拟方法研究层孔与微孔磷酸铝化合 物中有机胺的模板作用: 指 导定向合成的有效途径

于吉红;李激扬;徐如人   

  1. 吉林大学化学系.长春(130023);吉林大学教育无机合成与制备化学重点实验室
  • 发布日期:2000-07-15

Investigation of the templatng role of organic amines for the formation of layered and microporous aluminophosphates by molecular dynamics simulations

Yu Jihong;Li Jiyang;Xu Ruren   

  1. Jilin Univ, Dept Chem.Changchun(130023)
  • Published:2000-07-15

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用分子动力学方法，研究了有机胺模板剂对二维层孔与三维微孔磷酸铝化合物的模板作用。依据主-客体间的非键相互作用能量，可以有效地预测出适于某一特定结构的有机胺模板剂。通过选择理论预测的有机胺分子作模板剂，在溶剂热体系中可以定向地合成出具有特定结构的化合物。这一工作对于微孔功能体系的分子工程学研究具有一定的指导意义。

关键词: 磷酸铝, 模板聚合, 分子动力学, 胺

The templating role of organic amines for the formation of some alyered and microporous aluminophosphates has been investigated by molecular dynamics simulations. In terms of the host-guest non- bonding interaction, some suitable template molecules can be well predicted for the formation of a given host. Through selection of the suitable templates, some compounds with specific structures can be rationally prepared in solvothermal system. This work will further assist in the molecular engineering of microporous functional materials.

Key words: ALUMINOPHOSPHATE, MATRIX POLYMERIZATION, MOLECULAR DYNAMICS, AMINES

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