Department of Chemistry and Macromolecular Science and Engineering Program, The University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109-1055, USA.
Langmuir. 2010 Apr 20;26(8):5808-14. doi: 10.1021/la9037292.
A predictive tool termed the linker to metal cluster (LiMe) ratio is introduced as a method for understanding surface area in microporous coordination polymers (MCPs). Calibrated with geometric accessible surface area computations, the LiMe ratio uses molecular weight of building block components to indicate the maximum attainable surface area for a given linker and metal cluster combination. MOF-5 and HKUST-1 are used as prototypical structures to analyze MCPs with octahedral M(4)O(CO(2)R)(6) and paddlewheel M(2)(CO(2)R)(4) metal clusters. Insight into the effects of linker size, geometry, number of coordinating groups, and framework interpenetration is revealed through the LiMe ratio analysis of various MCPs. Experimental surface area deviation provides indication that a material may suffer from incomplete guest removal, structural collapse, or interpenetration. Because minimal data input are required, the LiMe ratio surface area analysis is suggested as a quick method for experimental verification as well as a guide for the design of new materials.
引入了一种称为配体到金属簇（LiMe）比的预测工具，作为理解微孔配位聚合物（MCPs）表面积的一种方法。该工具通过与几何可及表面积计算进行校准，利用构建块组件的分子量来指示给定配体和金属簇组合的最大可达到表面积。MOF-5 和 HKUST-1 被用作典型结构，以分析具有八面体 M(4)O(CO(2)R)(6)和桨轮 M(2)(CO(2)R)(4)金属簇的 MCPs。通过对各种 MCPs 的 LiMe 比分析，揭示了配体大小、几何形状、配位基团数量和骨架互穿对表面积的影响。实验表面积偏差表明，材料可能会遭受不完全的客体去除、结构坍塌或互穿。由于所需的输入数据很少，因此建议使用 LiMe 比表面积分析作为实验验证的快速方法，以及设计新材料的指导。
