Exploring structural disorders in aluminum-containing metal-organic frameworks: comparison of solid-state .sup.27./sup.Al NMR Powder spectra to DFT calculations on bulk periodic structures

0538231 - FZÚ 2021 RIV US eng J - Journal Article
Petrov, O. - Chlan, V. - Rohlíček, Jan - Demel, Jan - Veselý, J. - Lang, J.
Exploring structural disorders in aluminum-containing metal-organic frameworks: comparison of solid-state ²⁷Al NMR Powder spectra to DFT calculations on bulk periodic structures.
Journal of Physical Chemistry C. Roč. 124, č. 23 (2020), s. 12569-12579. ISSN 1932-7447. E-ISSN 1932-7455
Institutional support: RVO:68378271 ; RVO:61388980
Keywords : electric-field gradients * metal-organic frameworks * 27Al NMR spectroscopy * bulk periodic structures * structural disorder * extended Czjzek model
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Inorganic and nuclear chemistry (UACH-T)
Impact factor: 4.126, year: 2020
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcc.0c03000

We use solid-state 27Al NMR spectroscopy to test four aluminum-based metal−organic framework (MOF) materials - ICR-2, ICR-4, ICR-6, and ICR-7 - against their structural models obtained from electron and X-ray diffraction. The lineshape analysis of the 27Al NMR spectra reveals varying degrees of disorders in the Al coordination environment, depending on the sample, which we were able to parameterize in terms of the extended Czjzek model (ECM) of the electric field gradient (EFG) distribution. The model's degree-of-disorder parameter ε was found to correlate inversely with the crystallite size of the MOFs.
Permanent Link: http://hdl.handle.net/11104/0316058