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Synthesis and Characterization of Functionalized Metal-organic Frameworks

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

Retrofitting metal-organic frameworks.

Christian Schneider¹, David Bodesheim¹, Julian Keupp²

¹Department of Chemistry, Technical University of Munich, 85748, Garching, Germany.

Nature Communications

|October 31, 2019

Summary

This summary is machine-generated.

A new computational framework aids researchers in selecting cross-linkers (CLs) for retrofitting metal-organic frameworks (MOFs). This tool helps predict and modify MOF properties like mechanical robustness and thermal expansion.

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Area of Science:

Materials Science
Computational Chemistry
Chemical Engineering

Background:

Post-synthetic modification of metal-organic frameworks (MOFs) via retrofitting enhances material properties.
Current cross-linker (CL) selection for MOF retrofitting relies on qualitative assessments.
Open-metal sites (OMSs) and undercoordinated metal-nodes are key targets for retrofitting.

Purpose of the Study:

To develop a cost-effective computational framework for evaluating CLs for MOF retrofitting.
To provide experimentalists with a predictive tool for designing modified MOFs.
To guide the synthesis of new retrofitted MOFs with tailored physicochemical properties.

Main Methods:

Development of a computational model to assess CL suitability for MOF retrofitting.
Application of the model to the Cu3BTC2 MOF system.
Expansion of the methodology to NOTT-100 and NOTT-101 MOFs.

Main Results:

Identification of promising CLs for CL@Cu3BTC2, CL@NOTT-100, and CL@NOTT-101 systems.
Validation of the computational framework's predictive capabilities.
Demonstration of the model's adaptability to various MOFs with OMSs.

Conclusions:

The developed computational framework offers a reliable and accessible method for CL selection in MOF retrofitting.
This approach facilitates the rational design of MOFs with enhanced mechanical and thermal properties.
The methodology empowers experimentalists to synthesize novel retrofitted MOFs efficiently.