Developing the place and function of Crystal Sponge structures in the structural science landscape

发展水晶海绵结构在结构科学领域的地位和功能

• 批准号: 2890288
• 金额: --
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2890288
• 关键词: Developing; place; function; Crystal; Sponge

The "Crystal Sponge" (CS) method incorporates poorly crystallisable or sparsely available compounds e.g. oils, gases, highly dilute solutions, as guests into porous MOFs, enabling their structure to be determined. The analyte itself needn't be crystalline, however when absorbed by a MOF in a sufficiently ordered manner a molecular structure can be resolved to the same resolution of a crystal structure analysis. This will make diffraction analysis available to a new sector of molecular scientists. Soaking into the MOF is fickle - too much interaction results in poor diffusion, too little and the guest will not be ordered over long range. The pores are relatively large compared to the target molecule, resulting in >1 guest and solvent molecules. The distribution of analyte molecules in the framework can therefore be low and non-uniform. This results in challenging structure analysis with complicated refinements/models and variable 'quality'. The methods, tools and descriptors in current use are for crystal structure analysis and tools need to be developed for the 'new' audience of molecular scientists. This PhD will build a 'framework' for assessing and describing the quality of a CS derived molecular structure and develop tools and new perspectives to engage molecular scientists. It will define the relation of CS molecular structures to others in the structural landscape. The aim of this work is to combine the quality framework with a guide as to whether a CS molecular structure is closer to solid or solution state to increase the applicability of crystallography to molecular science.

“水晶海绵”（CS）方法结合了结晶性差或稀少的化合物，例如油、气体、高度稀释的溶液作为客体进入多孔 MOF，从而确定其结构。分析物本身不必是结晶的，但是当被 MOF 以足够有序的方式吸收时，分子结构可以解析为与晶体结构分析相同的分辨率。这将使衍射分析可供分子科学家的新领域使用。渗透到 MOF 中的情况是变化无常的 - 相互作用过多会导致扩散不良，相互作用过少则无法在长距离内订购。与目标分子相比，孔相对较大，导致客体和溶剂分子大于 1。因此，分析物分子在框架中的分布可能较低且不均匀。这导致具有复杂的细化/模型和可变“质量”的具有挑战性的结构分析。当前使用的方法、工具和描述符用于晶体结构分析，需要为分子科学家的“新”受众开发工具。该博士将建立一个“框架”来评估和描述 CS 衍生分子结构的质量，并开发工具和新视角来吸引分子科学家。它将定义 CS 分子结构与结构景观中其他分子结构的关系。这项工作的目的是将质量框架与 CS 分子结构是否更接近固态或溶液态的指南结合起来，以提高晶体学在分子科学中的适用性。