Single crystal X-ray diffraction of oxalic acid dihydrate H2C2O42H2O (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.
Hydrogen migration in oxalic acid di-hydrate at high pressure? / N.P. Casati, P. Macchi, A.A.D. Sironi. - In: CHEMICAL COMMUNICATIONS. - ISSN 1359-7345. - 2009:19(2009), pp. 2679-2681.
Hydrogen migration in oxalic acid di-hydrate at high pressure?
N.P. CasatiPrimo
;P. MacchiSecondo
;A.A.D. SironiUltimo
2009
Abstract
Single crystal X-ray diffraction of oxalic acid dihydrate H2C2O42H2O (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.
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