Structural Characterization of Pristine and Defective [Zr123-O)83-OH)82-OH)6]18+ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

Mohammad R. Momeni, Chris Cramer

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

Periodic PBE-D3 and M06-L calculations predict the lowest-energy proton topology of a [Zr63-O)43-OH)42-OH)3]2 ZrIV-MOF (J. Am. Chem. Soc. 2017, 139, 7004-7011), which has a unique double-node structure, to be 73.4 and 64.2 kcal/mol more stable than that originally proposed. Mono- and bidefective Zr12 secondary building units derived from this topology and built by removing one and two bridging terphenyldicarboxylate linkers and saturating the remaining open ZrIV metal sites with hydroxyl and aqua groups, are predicted to exhibit higher reactivity for the hydrolysis of sarin nerve agent than other coordinatively unsaturated Zr6-based MOFs reported to date.

Original languageEnglish (US)
Pages (from-to)4432-4439
Number of pages8
JournalChemistry of Materials
Volume30
Issue number13
DOIs
StatePublished - Jul 10 2018

Bibliographical note

Funding Information:
This work was supported as part of the Nanoporous Materials Genome Center, funded by the U.S. DOE, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences (Award DE-FG02-17ER16362). The authors acknowledge the Minnesota Supercomputing Institute (MSI) for providing resources that contributed to the research results reported within this paper. M.R.M. is grateful for helpful discussions with Manuel Ortuño, Omar Farha, and Timur Islamoglu.

Funding Information:
This work was supported as part of the Nanoporous Materials Genome Center, funded by the U.S. DOE, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences (Award DE-FG02-17ER16362).

Publisher Copyright:
© 2018 American Chemical Society.

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