Computational NMR investigation of mixed-metal (Al,Sc)-MIL-53 and its phase transitions.

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 experi

SUBMITTER: Davis ZH 

PROVIDER: S-EPMC10566452 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature