Demonstration of High-Throughput Building Block and Composition Analysis of Metal–Organic Frameworks
| Autor: | Bo Yang, David Hawley, Jianhua Yao, Camille May, Jose E. Mendez-Arroyo, Daniel H. Ess |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Journal of Chemical Information and Modeling. 62:4672-4679 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/acs.jcim.2c00937 |
| Popis: | Metal-organic frameworks (MOFs) are composed of inorganic metal-containing nodes and organic linker groups and are promising porous materials for a wide range of applications. More than 90 000 different MOFs have been synthesized with different inorganic nodes, organic linkers, and node-linker connectivity patterns. While databases have been created to catalog this enormous number of structures, they generally do not provide functionality to easily search, sort, and understand MOFs based on composition and building blocks. Because structure-property relationships are critical to identify, here we outline our new program MOFseek and demonstrate that it can perform high-throughput structure and composition analyses of MOF structures. This program enables the fast analysis of tens of thousands of MOFs in databases based on the local chemical environment. We demonstrate the unique capabilities of MOFseek by analyzing the CoRE MOF database of structures. |
| Databáze: | OpenAIRE |
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