Demonstration of High-Throughput Building Block and Composition Analysis of Metal-Organic Frameworks

J Chem Inf Model. 2022 Oct 10;62(19):4672-4679. doi: 10.1021/acs.jcim.2c00937. Epub 2022 Sep 26.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Metal-Organic Frameworks* / chemistry
  • Metals / chemistry
  • Pentaerythritol Tetranitrate*

Substances

  • Metal-Organic Frameworks
  • Metals
  • Pentaerythritol Tetranitrate