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

ABSTRACT: A molecular-level investigation is reported on breathing behaviour of a metal-organic framework (1) in response to CO2 gas pressure. High-pressure gas adsorption shows a pronounced step corresponding to a gate-opening phase transformation from a closed (1cp ) to a large-pore (1lp ) form. A plateau is observed upon desorption corresponding to narrow-pore intermediate form 1np 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 CO2 gas pressure. Complete crystallographic characterisation facilitated a rationalisation of each phase transformation in the series 1cp ? 1lp ? 1np ? 1cp 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.

SUBMITTER: Hazra A 

PROVIDER: S-EPMC6977545 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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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.

Hazra Arpan A   van Heerden Dewald P DP   Sanyal Somananda S   Lama Prem P   Esterhuysen Catharine C   Barbour Leonard J LJ  

Chemical science 20190906 43

A molecular-level investigation is reported on breathing behaviour of a metal-organic framework (<b>1</b>) in response to CO<sub>2</sub> gas pressure. High-pressure gas adsorption shows a pronounced step corresponding to a gate-opening phase transformation from a closed (<b>1<sub>cp</sub></b> ) to a large-pore (<b>1<sub>lp</sub></b> ) form. A plateau is observed upon desorption corresponding to narrow-pore intermediate form <b>1<sub>np</sub></b> which does not occur during adsorption. These even  ...[more]

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