Keywords: Metal-organic frameworks / Spin crossover / Density functional calculations / IR spectroscopy / Adsorption Variable-temperature in situ ATR-FTIR spectra are presented for the porous spin-crossover compounds [Fe(pyrazine)-Ni(CN) 4 ] and [Fe(pyrazine)Pt(CN) 4 ] under CO 2 pressures of up to 8 bar. Significant shifts in the ν 3 and ν 2 IR absorption bands of adsorbed CO 2 are observed as the host materials undergo transition between low-and high-spin states. Computational models used to determine the packing arrangement of CO 2 within the pore structures show a preferred orientation of one of the adsorbed CO 2 molecules with close O=C=O···H contacts with the pyrazine pillar ligands. The interaction is a consequence of the commensurate distance of [a]
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