Hydrogen migration in oxalic acid di-hydrate at high pressure?
Single crystal X-ray diffraction of oxalic acid dihydrate H(2)C(2)O(4).2H(2)O (1), at pressures up to 5.3 GPa, shows significant changes in the molecular geometries, probably accompanied by a proton migration from H(2)C(2)O(4) to H(2)O and formation of ionic species, as predicted by periodic DFT calculations.
Casati
Nicola
N
Department of Structural Chemistry and Inorganic Stereochemistry, University of Milan, 20133, Milano, Italy. nicasati@istm.cnr.it
Macchi
Piero
P
Sironi
Angelo
A