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Selective Host–Guest Interaction between Metal Ions and Metal–Organic Frameworks Using Dynamic Nuclear Polarization Enhanced Solid‐State NMR Spectroscopy |
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| Authors: | Dr. Zhiyong Guo Dr. Takeshi Kobayashi Dr. Lin‐Lin Wang Tian Wei Goh Dr. Chaoxian Xiao Dr. Marc A. Caporini Dr. Melanie Rosay Prof. Dr. Duane D. Johnson Prof. Dr. Marek Pruski Prof. Dr. Wenyu Huang |
| Affiliation: | 1. Department of Chemistry, Iowa State University, Ames, Iowa 50011 (USA);2. Ames Laboratory, U.S. Department of Energy, Ames, IA 50011 (USA);3. Bruker BioSpin Corporation, Billerica, MA 01821 (USA);4. Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 (USA) |
| Abstract: | The host–guest interaction between metal ions (Pt2+ and Cu2+) and a zirconium metal–organic framework (UiO‐66‐NH2) was explored using dynamic nuclear polarization‐enhanced 15N{1H} CPMAS NMR spectroscopy supported by X‐ray absorption spectroscopy and density functional calculations. The combined experimental results conclude that each Pt2+ coordinates with two NH2 groups from the MOF and two Cl? from the metal precursor, whereas Cu2+ do not form chemical bonds with the NH2 groups of the MOF framework. Density functional calculations reveal that Pt2+ prefers a square‐planar structure with the four ligands and resides in the octahedral cage of the MOF in either cis or trans configurations. |
| Keywords: | density functional calculations dynamic nuclear polarization metal– organic frameworks solid‐state NMR spectroscopy X‐ray absorption spectroscopy |