Investigation of the binding and rotating door mechanism for CO2 sorption in the 1D spin-crossover coordination polymer Fe(btzx)3(ClO4)2
Fe(btzx)3(ClO4)2 (btzx = 1,4-bis(tetrazol-1-yl-methyl)benzene) is a FeII coordination polymer with no permanent channels that displays internal voids of ca. 9 Å in diameter, each being capable to accept one molecule of CO2 at 1 bar and 273 K. X-ray diffraction has provided direct structural evidence of the location of the gas molecules inside the cavities. The mechanism for the gas molecules to enter is unclear, although the most plausible mechanism for CO2 sorption consists in the rotation of the phenyl rings of the btzx, as this would permit the connection between voids of different chains. In this proposal we intend to investigate, by means of quasielastic and inelastic neutron scattering, the mechanism of CO2 sorption. In order to elucidate the pathway of entrance of the gas molecules in the internal voids, quasielastic neutron scattering will be used to verify the rotating door mechanism. In addition, a high energy dynamics study at IN1-Lagrange would provide with information of the interaction between the CO2 molecules and the framework. For this purpose, we apply for beam time at IN5 and IN1-Lagrange to investigate the dynamic properties of this 1D coordination polymer.
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MINGUEZ ESPALLARGAS Guillermo; CORONADO Eugenio; GIMENEZ MARQUES Monica; GONZALEZ Miguel Angel; JIMENEZ RUIZ Monica; REY Fernando; RODRIGUEZ VELAMAZAN Jose Alberto and SASTRE German Ignacio. (2014). Investigation of the binding and rotating door mechanism for CO2 sorption in the 1D spin-crossover coordination polymer Fe(btzx)3(ClO4)2. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-05-426
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