Extension of the Universal Force Field for Metal–Organic Frameworks

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 th...

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Published inJournal of chemical theory and computation Vol. 12; no. 10; pp. 5215 - 5225
Main Authors Coupry, Damien E, Addicoat, Matthew A, Heine, Thomas
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 11.10.2016
Subjects
Accessibility
Computation
Mathematical analysis
Metal-organic frameworks
Parameter modification
Parameters
Transition metals
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Summary: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.
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ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.6b00664