Methyl-rotation dynamics in metal-organic frameworks probed with terahertz spectroscopy

Chemical Communications : Chem Comm
Qi LiMichael T Ruggiero

Abstract

In ZIF-8 and its cobalt analogue ZIF-67, the imidazolate methyl-groups, which point directly into the void space, have been shown to freely rotate - even down to cryogenic temperatures. Using a combination of experimental terahertz time-domain spectroscopy, low-frequency Raman spectroscopy, and state-of-the-art ab initio simulations, the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully characterized within the context of a quantum-mechanical hindered-rotor model. The results lend insight into the fundamental origins of the experimentally observed methyl-rotor dynamics, and provide valuable insight into the nature of the weak interactions present within this important class of materials.

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Citations

Mar 6, 2019·Nanomaterials·Adrian Gonzalez-NelsonMonique A van der Veen
Aug 7, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Lauren Hanna, Jenny V Lockard
Jun 11, 2019·Journal of the American Chemical Society·Brian PattengaleCharles A Schmuttenmaer
Aug 25, 2021·Molecular Pharmaceutics·Eduardo Maia PaivaJ Axel Zeitler

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Methods Mentioned

BETA
inelastic neutron scattering
neutron diffraction
neutron scattering

Software Mentioned

Crystal17

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