Structural phase transitions in flexible DUT-8(Ni) under high hydrostatic pressure

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The behaviours of the open pore (op) and closed pore (cp) phases of the flexible Ni2(ndc)2(dabco) (ndc-2,6-naphthalene dicarboxylate, dabco-1,4-diazabicyclo[2.2.2]octane, DUT-8(Ni)) metal-organic framework under high hydrostatic pressures up to 10 GPa in isopropanol and silicone oil were studied by Raman spectroscopy. Ab initio simulations of vibrational spectra were performed for the open and closed pore phases, which allowed us to disclose the characteristic vibrational modes affected by the structural transitions under pressure. Analysis of theoretical and experimental Raman data suggests that the op-cp transition involves gateway vibrations at 25 and 67 cm-1, corresponding to trampoline/rotational motions of aromatic linkers. The experiments reveal the formation of new distorted cp phases at pressures higher than 2 GPa, which are formed without amorphisation. The transition between the cp phase and the distorted cp phase is reversible. The experiments also reveal the pivotal role of the pressure transmitting medium on the phase transition behaviour.


Original languageEnglish
Pages (from-to)3788-3798
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number6
Publication statusPublished - 2022

External IDs

Scopus 85124440697
WOS 000749717100001
Mendeley 497d4e9e-e853-3dbd-88a9-c1c5a5b33803
unpaywall 10.1039/d1cp05021d