Structure-directing agent location and non-centrosymmetric structure of fluoride-containing zeolite SSZ-55
Structure-directing agent location and non-centrosymmetric structure of fluoride-containing zeolite SSZ-55
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DOI：
10.1021/jp054950o
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发表时间：
2006-03-23
影响因子：
3.3
通讯作者：
Zones, SI
中科院分区：
文献类型：
--
作者：
Burton, A;Darton, RJ;Zones, SI
用氟化物法制备了纯硅沸石SSZ-55单晶。在同步加速器源处的单晶X射线衍射揭示了材料的骨架结构，但是晶胞（正交a = 12.905（2）埃，B = 21.344（4）埃，c = 5.1279（10））太小而不能容纳有机结构导向剂的有序阵列。分子建模被用来模拟对接的结构导向剂的通道中的材料，这揭示了一个强大的空间填充相互作用与一些可能的取向的有机阳离子。固体的整体非中心对称结构（空间群C222（1））被证实使用二次谐波产生实验。
Single crystals Of pure silica zeolite SSZ-55 were prepared using the fluoride route. Single-crystal X-ray diffraction at a synchrotron source revealed the framework structure of the material, but the unit cell (orthorhombic a = 12.905(2) angstrom, b = 21.344(4) angstrom, c = 5.1279(10)) is too small to accommodate ordered arrays of the organic structure-directing agent. Molecular modeling was used to simulate the docking of the structure-directing agent in the channels of the material, and this revealed a strong space-filling interaction with a number of possible orientations of the organic cation. The overall non-centrosymmetric structure of the solid (spacegroup C222(1)) was confirmed using second harmonic generation experiments.