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A molecular-level investigation is reported on breathing behaviour of a metal-organic framework ( 1 ) in response to CO 2 gas pressure. High-pressure gas adsorption shows a pronounced step corresponding to a gate-opening phase transformation from a closed ( 1 cp  ) to a large-pore ( 1 lp  ) form. A plateau is observed upon desorption corresponding to narrow-pore intermediate form 1 np  which does not occur during adsorption. These events are corroborated by pressure-gradient differential scanning calorimetry and in situ single-crystal X-ray diffraction analysis under controlled CO 2 gas pressure. Complete crystallographic characterisation facilitated a rationalisation of each phase transformation in the series 1 cp  → 1 lp  → 1 np  → 1 cp  during adsorption and subsequent desorption. Metropolis grand-canonical Monte Carlo simulations and DFT-PBE-D3 interaction energy calculations strongly underpin this first detailed structural investigation of an intermediate phase encountered upon desorption.

chemical science

CO<sub>2</sub>-induced single-crystal to single-crystal transformations of an interpenetrated flexible MOF explained by <i>in situ</i> crystallographic analysis and molecular modeling

CO2-induced single-crystal to single-crystal transformations of an interpenetrated flexible MOF explained by in situ crystallographic analysis and molecular modeling

CO₂-induced single-crystal to single-crystal transformations of an interpenetrated flexible MOF explained by in situ crystallographic analysis and molecular modeling