Glasby Lawson T, Cordiner Joan L, Cole Jason C, Moghadam Peyman Z
Department of Chemical and Biological Engineering, The University of Sheffield, Sheffield S1 3JD, United Kingdom.
Cambridge Crystallographic Data Centre, Cambridge CB2 1EZ, United Kingdom.
Chem Mater. 2024 Jul 22;36(19):9013-9030. doi: 10.1021/acs.chemmater.4c00762. eCollection 2024 Oct 8.
Metal-organic frameworks (MOFs) began to emerge over two decades ago, resulting in the deposition of 120 000 MOF-like structures (and counting) into the Cambridge Structural Database (CSD). Topological analysis is a critical step toward understanding periodic MOF materials, offering insight into the design and synthesis of these crystals via the simplification of connectivity imposed on the complete chemical structure. While some of the most prevalent topologies, such as face-centered cubic (), square lattice (), and diamond (), are simple and can be easily assigned to structures, MOFs that are built from complex building blocks, with multiple nodes of different symmetry, result in difficult to characterize topological configurations. In these complex structures, representations can easily diverge where the definition of nodes and linkers are blurred, especially for cases where they are not immediately obvious in chemical terms. Currently, researchers have the option to use software such as ToposPro, MOFid, and CrystalNets to aid in the assignment of topology descriptors to new and existing MOFs. These software packages are readily available and are frequently used to simplify original MOF structures into their basic connectivity representations before algorithmically matching these condensed representations to a database of underlying mathematical nets. These approaches often require the use of in-built bond assignment algorithms alongside the simplification and matching rules. In this Perspective, we discuss the importance of topology within the field of MOFs, the methods and techniques implemented by these software packages, and their availability and limitations and review their uptake within the MOF community.
金属有机框架（MOFs）在二十多年前开始出现，致使120000个类似MOF的结构（且数量还在增加）被存入剑桥结构数据库（CSD）。拓扑分析是理解周期性MOF材料的关键一步，通过简化完整化学结构所施加的连接性，为这些晶体的设计和合成提供见解。虽然一些最常见的拓扑结构，如面心立方（）、方形晶格（）和金刚石（），很简单且可以很容易地分配给结构，但由复杂构建块构建的MOFs，具有多个不同对称性的节点，会导致难以表征的拓扑构型。在这些复杂结构中，当节点和连接体的定义模糊时，特别是在化学术语中不立即明显的情况下，表示很容易出现分歧。目前，研究人员可以选择使用ToposPro、MOFid和CrystalNets等软件来帮助为新的和现有的MOFs分配拓扑描述符。这些软件包很容易获得，并且经常用于在将这些简化表示算法匹配到基础数学网络数据库之前，将原始MOF结构简化为其基本连接表示。这些方法通常需要使用内置的键分配算法以及简化和匹配规则。在这篇观点文章中，我们讨论了拓扑在MOFs领域的重要性、这些软件包所采用的方法和技术、它们的可用性和局限性，并回顾了它们在MOF社区中的应用情况。
