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Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility

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dc.contributor.author NANDI, SHYAMAPADA en_US
dc.contributor.author Luna, Phil De en_US
dc.contributor.author MAITY, RAHUL en_US
dc.contributor.author CHAKRABORTY, DEBANJAN en_US
dc.contributor.author Daff, Thomas en_US
dc.contributor.author Burns, Thomas en_US
dc.contributor.author Woo, Tom en_US
dc.contributor.author VAIDHYANATHAN, RAMANATHAN en_US
dc.date.accessioned 2019-11-01T03:45:36Z
dc.date.available 2019-11-01T03:45:36Z
dc.date.issued 2019-11 en_US
dc.identifier.citation Materials Horizons, 6(9), 1883-1891. en_US
dc.identifier.issn 2051-6347 en_US
dc.identifier.issn 2051-6355 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4171
dc.identifier.uri https://doi.org/10.1039/C9MH00133F en_US
dc.description.abstract Using a simple hard-soft acid-base concept we have deliberately designed gas-specific and pressure dependent porosity into a non-porous solid via coordination flexibility. This creates distinct gate-openings wherein the CO2 molecule opens-up the framework pores by rotating the ligand about the weaker hard-soft bonds (hard-soft gate control). For this, we have studied the CO2 gating behaviour of M(4-PyC)(2) (M = Mg, Mn and Cu), which represent metals of varying hardness. A combination of quantum chemical calculations, molecular dynamics and Grand canonical Monte Carlo simulations were performed to examine the gate opening of the isonicotinate ligands in Mg(4-PyC)(2). The simulations show that interaction of the CO2 molecules with the isonicotinate ligands at different CO2 loadings can result in pressure-dependent gate opening. Furthermore, the simulated CO2 uptake values calculated using the partially gate-opened structures at different loadings showed good agreement with the experimental uptake values. This provides an effective strategy for designing highly-stable dynamic porous solids employing rigid frameworks. en_US
dc.language.iso en en_US
dc.publisher Royal Society of Chemistry en_US
dc.subject Metal-Organic Frameworks en_US
dc.subject Carbon-Dioxide en_US
dc.subject Nitric-Oxide en_US
dc.subject Co2 en_US
dc.subject Adsorption en_US
dc.subject Sorption en_US
dc.subject Separation en_US
dc.subject Polymers en_US
dc.subject TOC-OCT-2019 en_US
dc.subject 2019 en_US
dc.title Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.identifier.sourcetitle Materials Horizons en_US
dc.publication.originofpublisher Foreign en_US


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