In this work, we have synthesized four SAPO-34/44 (framework type code: CHA) samples by utilizing different organic structure-directing agent (OSDA) such as cyclohexylamine (CA), n-butylamine (BA), diisopropylamine (DIPA), and dipropylamine (DPA). An approach combining Rietveld refinement and simulated annealing has been successfully applied to determine the location of the individual OSDA and the host (inorganic framework)-guest (OSDA) interaction. The final Rietveld refinements show that 1) one cha cage can be occupied by either two OSDAs (CA and BA) in the up-and-down arrangement or one OSDA (DIPA and DPA) in the longitudinal configuration and 2) the classical hydrogen bond between CA/BA and the inorganic framework in SAPO-44-CA and SAPO-34-BA could be identified. The host-guest interactions among these four samples are also investigated by FT-IR, which are consistent with Rietveld refinement results. The approach employed here could be applicable for the host-guest investigation in other crystalline porous materials.

在这项工作中，我们利用不同的有机结构导向剂（OSDA），例如环己胺（CA），正丁胺（BA），二异丙胺（DIPA），合成了四个SAPO-34 / 44（框架类型代码：CHA）样品和二丙胺（DPA）。Rietveld精炼和模拟退火相结合的方法已成功应用于确定单个OSDA和宿主（无机框架）-来宾（OSDA）相互作用的位置。Rietveld的最终改进表明1）一查笼可以被上下排列的两个OSDA（CA和BA）占据，也可以被纵向配置的一个OSDA（DIPA和DPA）占据； 2）CA / BA与SAPO中的无机骨架之间的经典氢键可以识别-44-CA和SAPO-34-BA。FT-IR还研究了这四个样品之间的宿主-客体相互作用，这与Rietveld提纯结果一致。此处采用的方法可能适用于其他晶体多孔材料中的主客体研究。