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.
2009
Catalysis; Electronic, Optical and Magnetic Materials; Ceramics and Composites; Chemistry (all); Surfaces, Coatings and Films; 2506; Materials Chemistry2506 Metals and Alloys
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/1063402
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