Projects per year
Abstract
Compositionally complex metal-organic frameworks (MOFs) have properties that depend on local structure that is often difficult to characterise. In this paper a density functional theory (DFT) computational study of mixed-metal (Al,Sc)-MIL-53, a flexible MOF with several different forms, was used to calculate the relative energetics of these forms and to predict NMR parameters that can be used to evaluate whether solid-state NMR spectroscopy can be used to differentiate, identify and characterise the forms adopted by mixed-metal MOFs of different composition. The NMR parameters can also be correlated with structural features in the different forms, giving fundamental insight into the nature and origin of the interactions that affect nuclear spins. Given the complexity of advanced NMR experiments required, and the potential need for expensive and difficult isotopic enrichment, the computational work is invaluable in predicting which experiments and approaches are likely to give the most information on the disorder, local structure and pore forms of these mixed-metal MOFs.
Original language | English |
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Pages (from-to) | 26486-26496 |
Number of pages | 11 |
Journal | Physical Chemistry Chemical Physics |
Volume | 25 |
Issue number | 39 |
Early online date | 22 Sept 2023 |
DOIs | |
Publication status | Published - 21 Oct 2023 |
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NMR Crystallography: Collaborative Computational Project in NMR Crystallography
Ashbrook, S. E. (PI)
6/05/20 → 5/05/25
Project: Standard
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H2020 ERC Advanced Grant 2017 ADOR: H2020 ERC Advanced Grant 2017 ADOR
Morris, R. E. (PI)
1/10/18 → 30/09/23
Project: Fellowship
Datasets
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Computational NMR Investigation of Mixed-Metal (Al,Sc)-MIL-53 and its Phase Transitions (dataset)
Davis, Z. H. (Creator), Borthwick, E. A. L. (Creator), Morris, R. E. (Creator) & Ashbrook, S. E. (Creator), University of St Andrews, 29 Sept 2023
DOI: 10.17630/d328524e-e958-4d72-bca6-82edf18cddbf
Dataset
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