Issue 9, 2010

The α and β forms of oxalic acid di-hydrate at high pressure: a theoretical simulation and a neutron diffraction study

Abstract

The high pressure structure of α-oxalic acid di-hydrate shows a prototypical behaviour of acid to base proton transfer reaction. The solid state transformation has been characterized by neutron and X-ray diffraction as well as by quantum chemical calculations with periodic boundary conditions. The two resonant configurations playing the most important role in the hydrogen bond mechanism, i.e. a neutral and a charge transfer configuration, are interchanged by modifying the pressure on the system. A different behaviour is predicted for the less common β form, despite an apparently similar packing motif. Implications for the characterization of hydrogen bonds in the solid state are discussed as well as the possibility of estimating internal energy variations from experimental measurements.

Graphical abstract: The α and β forms of oxalic acid di-hydrate at high pressure: a theoretical simulation and a neutron diffraction study

Supplementary files

Article information

Article type
Paper
Submitted
04 Feb 2010
Accepted
07 Jul 2010
First published
28 Jul 2010

CrystEngComm, 2010,12, 2596-2603

The α and β forms of oxalic acid di-hydrate at high pressure: a theoretical simulation and a neutron diffraction study

P. Macchi, N. Casati, W. G. Marshall and A. Sironi, CrystEngComm, 2010, 12, 2596 DOI: 10.1039/C002471F

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