Recent work by Talin, Allendorf et al. showed that infiltrating TCNQ into the metal-organic framework (MOF) CuBTC can yield a material with interesting electrical conductivity. This property arises due to coordination of TCNQ molecules between open metal sites in the parent MOF. We will show how a recently developed database of MOF structures has been used to identify additional MOFs that may be interesting candidates as conducting materials following infiltration by molecules such as TCNQ. This objective is an example of broader strategy for making new materials in which ligands are introduced to bridge between open metal sites in MOFs. We will discuss computational strategies for rapidly identifying new materials that can be experimentally targeted using this concept.

Computational Identification of MOFs suitable for creating conducting materials via ligand infiltration

249th National Meeting (2015)

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