Hydrogen migration in oxalic acid di-hydrate at high pressure?

摘要

Single crystal X-ray diffraction of oxalic acid dihydrate H_2C_2O_4-2H_2O (1), at pressures up to 5.3 GPa, shows significant changes in the molecular geometries, probably accompanied by a proton migration from H_2C_2O_4 to H_2O and formation of ionic species, as predicted by periodic DFT calculations.