| 系列新型大孔径分子筛骨架结构设计 |
| Design of Framework Structures of a Series Hypothetical Molecular Sieve with Large Size Cylindrical Channels |
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| 摘要: 本文提出三种包含有五员环的新型(准)笼结构单元,并基于这些新型的二级结构单元,应用“二级结构空间群组合法”辅以Σ变换设计了MIR系列属于正交晶系Ibam空间群含有16、20、24、28员环主孔道的大孔径新型沸石骨架拓扑结构。估设了这些新型分子筛结构的晶胞常数以及骨架T位原子及氧原子的坐标参数。然后通过能量最小化,确定它们稳定构象的全部晶体结构设计细节以及相应的生成热;进而讨论了这些结构的稳定性。通过对比、分析不同结构的生成热,得到分子筛骨架结构中插入六棱柱笼会使其生成热降低而使结构更趋稳定的 |
| 关键词: 沸石 拓扑结构 生成热 能量最小化 |
| 基金项目: 国家自然科学基金资助项目(No.29603004) |
| Abstract: Three novel second building units, which contain five member rings, are constructed. By means of “combination SBU-SG”method and sigma transformation, a series of novel structures of molecular sieves with large size cylindrical channels (16, 20, 24 and 28 ring) are designed, which belong to orthorhombic system with space group Ibam. The reasonable initial values and refined values of atom positions and unit cell parameters of novel structures are obtained. The heat of formation is calculated and the stability of the novel structures is discussed and compared with that of the zeolite mordenite. We concluded that the joining of hexprisme to the novel structures increases their stability. |
| Keywords: zeolites topological structures heat of formation energy minimization |
| 投稿时间：1999-03-01 修订日期：1999-08-20 |
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| 李宝会,孙平川,王利军,金庆华,郭振亚,丁大同.系列新型大孔径分子筛骨架结构设计[J].无机化学学报,2000,16(1):21-26. |
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