Single crystal X-ray diffraction of oxalic acid dihydrate H 2C2O4·2H2O (1), at pressures up to 5.3 GPa, shows significant changes in the molecular geometries, probably accompanied by a proton migration from H2C2O4 to H2O and formation of ionic species, as predicted by periodic DFT calculations. © The Royal Society of Chemistry 2009.
Hydrogen migration in oxalic acid di-hydrate at high pressure?
MacChi, Piero;
2009-01-01
Abstract
Single crystal X-ray diffraction of oxalic acid dihydrate H 2C2O4·2H2O (1), at pressures up to 5.3 GPa, shows significant changes in the molecular geometries, probably accompanied by a proton migration from H2C2O4 to H2O and formation of ionic species, as predicted by periodic DFT calculations. © The Royal Society of Chemistry 2009.File in questo prodotto:
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