Solid-state NMR spectroscopy proves the presence of penta-coordinated Sc sites in MIL-100(Sc)
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Advanced solid-state NMR methods and first-principles calculations demonstrate for the first time the formation of penta-coordinated scandium sites. These coordinatively unsaturated sites were shown during the thermal activation of scandium-based metal-organic frameworks (MOFs). A 45Sc NMR experiment allows their specific observation in activated Sc3BTB2 (H3BTB=1,3,5-tris(4-carboxyphenyl)benzene) and MIL-100(Sc) MOFs. The assignment of the ScO5 groups is supported by the DFT calculations of NMR parameters. The presence of ScO5 Lewis acid sites in MIL-100(Sc) explains furthermore its catalytic activity. The first NMR experiment to probe 13C−45Sc distances is also introduced. This advanced solid-state NMR pulse sequence allows the demonstration of the shrinkage of the MIL-100(Sc) network when the activation temperature is raised.
Giovine , R , Volkringer , C , Ashbrook , S E , Trébosc , J , McKay , D , Loiseau , T , Amoureux , J-P , Lafon , O & Pourpoint , F 2017 , ' Solid-state NMR spectroscopy proves the presence of penta-coordinated Sc sites in MIL-100(Sc) ' , Chemistry - A European Journal , vol. 23 , no. 40 , pp. 9525-9534 . https://doi.org/10.1002/chem.201700584
Chemistry - A European Journal
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1002/chem.201700584
DescriptionChevreul Institute (FR 2638), Ministère de l′Enseignement Supérieur et de la Recherche, Région Hauts-de-France, and FEDER are acknowledged for supporting and partially funding this work. Authors are also grateful for funding supported by contract ANR-14-CE07-0009-01.
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