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  • A partial proton transfer in hydrogen bond ▫$O-H\cdot \cdot \cdot O$▫ in crystals of anhydrous potassium and rubidium complex chloranilates
    Biliškov, Nikola ...
    Hydrogen bonding and proton transfer in the solid state are studied on the crystals of isostructural anhydrous potassium and rubidium complex chloranilates by variable-temperature single crystal ... X-ray diffraction, solid state 1H NMR and IR spectroscopies, and periodic DFT calculations of equilibrium geometries, proton potentials, and NMR chemical shifts. Their crystal structures reveal neutral molecules of chloranilic acid and its dianions connected into a chain by O-H O hydrogen bond. A strong hydrogen bond with a large-amplitude movement of the proton with NMR shift of 13-17 ppmand a broad continuum in IR spectra between 1000 and 500 cm-1 were observed. Periodic DFT calculations suggest that proton transfer is energetically more favorable if it occurs within a single pair of chloranilatedianion and chloranilic acid molecule but not continuously along the chains of long periodicity. The calculated chemical shifts confirm the assumption that the weak resonance signals observed at lower magnetic fields pertain to the case when the proton migrates to the acceptor side of the hydrogen bond. The detected situation can be described by a partial proton transfer.
    Source: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. - ISSN 1089-5639 (Vol. 115, no. 14, 2011, str. 3154-3166)
    Type of material - article, component part
    Publish date - 2011
    Language - english
    COBISS.SI-ID - 4646938

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