Extension of the Universal Force Field for Metal-Organic Frameworks

Coupry DE, Addicoat MA, Heine T (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Journal of Chemical Theory and Computation American Chemical Society

Book Volume: 12

Pages Range: 5215-5225

Journal Issue: 10

DOI: 10.1021/acs.jctc.6b00664

Abstract

We have extended the Universal Force Field for Metal-Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database (Chem. Mater. 2014, 26, 6185). Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides, and an additional atom type for sulfur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly enlarges the number of structures that may be subjected to a UFF calculation, i.e., more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.

Involved external institutions

Vrije Universiteit Amsterdam (VU) / University Amsterdam NL Netherlands (NL) Universität Leipzig DE Germany (DE)

How to cite

APA:

Coupry, D.E., Addicoat, M.A., & Heine, T. (2016). Extension of the Universal Force Field for Metal-Organic Frameworks. Journal of Chemical Theory and Computation, 12(10), 5215-5225. https://doi.org/10.1021/acs.jctc.6b00664

MLA:

Coupry, Damien E., Matthew A. Addicoat, and Thomas Heine. "Extension of the Universal Force Field for Metal-Organic Frameworks." Journal of Chemical Theory and Computation 12.10 (2016): 5215-5225.

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