Issue 8, 2002
From the journal:

Journal of the Chemical Society, Dalton Transactions

Comparison of the high-pressure and low-temperature structures of sulfuric acid

David R. Allan,a   Stewart J. Clark,b   Alice Dawson,c   Pamela A. McGregora  and  Simon Parsonsc  

a Department of Physics and Astronomy, The University of Edinburgh, Mayfield Road, Edinburgh, UK

b Department of Physics, Durham University, Science Laboratories, South Road, Durham, UK

c Department of Chemistry, The University of Edinburgh, West Mains Road, Edinburgh, UK

Abstract

We have determined the high-pressure crystal-structure of sulfuric acid, including the positions of the hydrogen atoms, using a combination of single-crystal X-ray diffraction techniques and ab initio density functional calculations. Just above the onset of crystallization, at 0.7 GPa, we find that a previously unobserved monoclinic structure, with P21/c symmetry, is formed which is characterised by SO2(OH)2 tetrahedra interconnected by hydrogen bonds. In contrast to the low-temperature C2/c phase, the tetrahedra in the high-pressure crystal structure are no longer arranged in R44(16) hydrogen-bonded layers but, instead, they form chains where the hydrogen bonding adopts a R33(12) arrangement. A series of ab initio calculations indicates that this rearrangement of the molecules results in a relatively small reduction in the enthalpy (13.603 kJ mol−1) for the P21/c structure at 0.7 GPa.

Graphical abstract: Comparison of the high-pressure and low-temperature structures of sulfuric acid

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Article information

DOI
https://doi.org/10.1039/B109395A
Article type
Paper
Submitted
16 Oct 2001
Accepted
06 Feb 2002
First published
13 Mar 2002

J. Chem. Soc., Dalton Trans., 2002, 1867-1871

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Comparison of the high-pressure and low-temperature structures of sulfuric acid

D. R. Allan, S. J. Clark, A. Dawson, P. A. McGregor and S. Parsons, J. Chem. Soc., Dalton Trans., 2002, 1867 DOI: 10.1039/B109395A

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