New insights into solvent-induced structural changes of <sup>13</sup>C labelled metal–organic frameworks by solid state NMR

Rauche, Marcus; Ehrling, Sebastian; Krause, Simon; Senkovska, Irena; Kaskel, Stefan; Brunner, Eike

doi:10.1039/c9cc04298a

Cited by 23 publications

(25 citation statements)

References 48 publications

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“…The structure of 2,6,‐ndc and of the Ni 2 paddle wheel unit is shown in the insert (* denotes spinning sidebands). Modified with permission . Copyright 2019, Royal Society of Chemistry (open access).…”

Section: In Situ Nmr Techniquesmentioning

confidence: 99%

Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques

Bon

Brunner

Pöppl

et al. 2020

Adv Funct Materials

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103

102

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Dynamic metal-organic frameworks (MOFs) represent a subgroup of frameworks featuring unique performance, as they are capable of adapting their pore size and/or the orientation of framework constituents in response to specific guest molecules such as gases or solutes and often outperform their rigid analogus in gas storage, sensing, or separation. In this review, the authors focus on recent methodical developments of advanced in situ diffraction and spectroscopic techniques for comprehensive characterization of porous frameworks. Examples for advanced instrumentation are highlighted for in situ nuclear magnetic resonance, electron paramagnetic resonance, and optical spectroscopies as well as X-ray and neutron diffraction. Several examples of high-resolution transmission electron microscopy (HRTEM) on MOFs are shown because HRTEM is an emerging technique for the characterization of time-resolved structural dynamics in MOFs. These methods shed light on structural features and phase transitions of the host, its spin state, electronic structure, specific host-guest and guest-guest interactions, preferable adsorption sites, and bonding situation in the framework, focusing on the most prominent recent case studies. The synergistic development of novel in situ characterization methods and exploration of well-defined model framework systems are crucial to advance the understanding of dynamic processes in porous materials in future.

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Section: In Situ Nmr Techniquesmentioning

confidence: 99%

Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques

Bon

Brunner

Pöppl

et al. 2020

Adv Funct Materials

Self Cite

103

102

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“…Isotope enrichment of carboxylate carbon positions in 2,6-ndc (ndc: naphthalene dicarboxylate) was established and used to study the exible compound DUT-8(Ni). 46 The labelled carboxylates are then sensitively and selectively detected by 13 C CP MAS NMR and a striking inuence of solvent polarity upon the chemical shi was observed. This might indicate a specic interaction between the paddle wheel units and polar solvent molecules in contrast to non-polar solvents.…”

Section: Examples For Host-guest Interaction Studiesmentioning

confidence: 99%

Solid-state NMR spectroscopy: an advancing tool to analyse the structure and properties of metal–organic frameworks

Brunner

Rauche

2020

Chem. Sci.

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“…[24] The reverse transition of opening the structure from its cp phase to the op phase can be achieved by adsorbing guest molecules. [18,20,23,[25][26][27][28][29][30][31][32][33] Under the range of guest molecules able to reopen flexible DUT-8(Ni) are CO2 and CH4.…”

Section: Introductionmentioning

confidence: 99%

Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes

Melix

Heine

2021

Preprint

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The dynamics of CO2 in third generation Metal-Organic Frameworks can be experimentally observed by 13C NMR spectroscopy. The obtained line shapes directly correlate with the motion of the adsorbed CO2, which in turn are readily available from classical molecular dynamics simulations. In this article, we present our publicly available implementation of an algorithm to calculate NMR line shapes from MD trajectories in a matter of minutes on any current personal computer. We apply the methodology to study an effect observed experimentally when adsorbing CO2 in different samples of the pillared layer MOF DUT-8(Ni). In 13C NMR experiments of adsorbed CO2 in this MOF, small (rigid) crystals result in narrower NMR line shapes than larger (flexible) crystals. The reasons for the higher mobility of CO2 inside the smaller crystals is unknown. Our ligand field molecular mechanics simulations provide atomistic insight into the effects visible in NMR experiments with limited computational effort.

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New insights into solvent-induced structural changes of ¹³C labelled metal–organic frameworks by solid state NMR

Abstract: The proposed 13C isotope-labelling scheme enables the in-depth analysis of site-specific host–guest interactions and adsorption complexes formed in MOFs.

Cited by 23 publications

References 48 publications

Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques

Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques

Solid-state NMR spectroscopy: an advancing tool to analyse the structure and properties of metal–organic frameworks

Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes

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New insights into solvent-induced structural changes of 13C labelled metal–organic frameworks by solid state NMR

Abstract: The proposed 13C isotope-labelling scheme enables the in-depth analysis of site-specific host–guest interactions and adsorption complexes formed in MOFs.

Cited by 23 publications

References 48 publications

Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques

Unraveling Structure and Dynamics in Porous Frameworks via Advanced In Situ Characterization Techniques

Solid-state NMR spectroscopy: an advancing tool to analyse the structure and properties of metal–organic frameworks

Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes

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Product

Resources

About

New insights into solvent-induced structural changes of ¹³C labelled metal–organic frameworks by solid state NMR