对于客宿主材料的粉末X射线衍射直接空间方法:应用到子占用和客户分布在克拉酸盐水合物中的应用
Satoshi Takeya1, Konstantin A Udachin, Igor L Moudrakovski
1Steacie Institute for Molecular Sciences, National Research Council Canada, 100 Sussex Drive, Ottawa, Ontario, K1A OR6, Canada.
Journal of the American Chemical Society
|December 17, 2009
概括
现在可以从粉末样本中确定酸盐中客分子乱和子占用率. 直接空间方法与瑞特维尔德分析相结合,为复杂的客宿主材料提供准确的结构确定.
科学领域:
- 晶体学 晶体学是指结晶学.
- 材料科学 材料科学 材料科学
- 化学 化学 化学
背景情况:
- 复杂晶体粉末的结构确定,特别是非静态度的客宿主材料,存在重大挑战.
- 准确确定客分子的动态乱和部分占用率需要先进的方法.
研究的目的:
- 开发和验证一种方法,从粉末样本中确定克拉酸的晶体结构.
- 准确评估各种酸盐水合物结构中的客分子乱和子占用率.
主要方法:
- 直接空间方法的应用与瑞特维尔德分析集成.
- 分析酸盐水合物晶体类 sI,sII 和 sH 使用 CO 2 ,C 2H 6 ,C 3H 8 和甲基环合素 + CH 4等客分子.
主要成果:
- 从粉末样本中成功确定了多种类型的酸盐水合物和客分子的晶体结构.
- 结果显示与单晶X射线衍射和13C固态NMR光谱学有很好的一致性.
- 用NMR和分子动力学验证的二元水合物 (新素/三-基甲基乙烯+CH(4) 准确确定客人乱和子占用率.
结论:
- 最初的晶体结构确定方法对于从粉末样本中分析酸盐水合物是有效的.
- 这种方法可以精确确定绝对子占用率和客分子动态障碍.
- 结合直接空间和瑞特维尔德方法,为复杂的客宿主材料结构分析提供了强大的解决方案.
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