【摘要】 用分子动力学方法,研究了不同种类的双胺和多胺与非等比三维微孔磷酸铝Al₄P₅O₂₀H·C₆N₂H₁₈（AlPO-HDA）的模板作用.依据主-客体的非键相互作用能量,有效地预测了可以诱导AlPO-HDA无机骨架生成的有机胺模板剂.选择理论预测的二乙烯三胺为模板剂,成功地合成了与AlPO-HDA同构的Al₄P₅O₂₀·C₄N₃H₁₅（AlPO-DET）,并对其进行了详细的结构表征.更多还原

【Abstract】 Using the method of molecular dynamics, the templating effect between several organic amines and the 3D framework of the microporous aluminophosphate Al4P5O20H·C6N2H18(AlPO - HDA) was studied. In terms of the host - guest non - bonding interaction, several kinds of organic molecules were predicted potential in the formation of the 3D inorganic framework of A1PO - HDA. Using the theoretical predicted diethylenetri-amine as template, Al4P5O20H·C4N3H15 (A1PO - DET) was prepared successfully under solvothermal condition. Powder XRD patterns, ICP and elementary analysis, FT - IR, 27Al and 31P MAS NMR and TG analysis all suggest that A1PO - DET have the 3D opening framework analogous to that of AlPO - HDA. This work has demonstrated that the suitable template molecules can be successfully predicted for a given host opening framework in terms of energy calculation.更多还原