Hypothetical Crystal Structures of Benzene at 0 and 30 kbar

Possible crystal structures of benzene were generated without any prior crystallographic information, using a systematic grid search method. Only structures with one molecule in the asymmetric unit were considered. 31 space groups were investigated, and the resulting structures were clustered and ch...

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Bibliographic Details
Published in:Acta crystallographica. Section B, Structural science Structural science, 1998-06, Vol.54 (3), p.291-299
Main Authors: Van Eijck, B. P., Spek, A. L., Mooij, W. T. M., Kroon, J.
Format: Article
Language:English
Subjects:
Aliphatic, non-condensed and condensed benzenic, and alicyclic compounds
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Organic compounds
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:Possible crystal structures of benzene were generated without any prior crystallographic information, using a systematic grid search method. Only structures with one molecule in the asymmetric unit were considered. 31 space groups were investigated, and the resulting structures were clustered and checked for stability upon removal of the space-group symmetry. In the enthalpy range ∼10 kJ mol −1 30 structures were found at zero pressure and 20 structures at a pressure of 30 kbar. Their pressure-dependent rankings and interconversions are discussed. The results are compared to previous, less complete, investigations. A possible structure for the high-pressure phase benzene (II), on which only limited powder diffraction data have been published, is suggested.
ISSN:0108-7681
1600-5740
DOI:10.1107/S0108768197013384