Bp. Vaneijck et al., HYPOTHETICAL CRYSTAL-STRUCTURES OF BENZENE AT 0 AND 30 KBAR, Acta crystallographica. Section B, Structural science, 54, 1998, pp. 291-299
Possible crystal structures of benzene were generated without any prio
r crystallographic information, using a systematic grid search method.
Only structures with one molecule in the asymmetric unit were conside
red. 31 space groups were investigated, and the resulting structures w
ere clustered and checked for stability upon removal of the space-grou
p symmetry. In the enthalpy range similar to 10 kJ mol(-1) 30 structur
es were found at zero pressure and 20 structures at a pressure of 30 k
bar. Their pressure-dependent rankings and interconversions are discus
sed. The results are compared to previous, less complete, investigatio
ns. A possible structure for the high-pressure phase benzene (II), on
which only limited powder diffraction data have been published, is sug
gested.