Calculation of crystal and molecular structures of hexachlorobenzene C6Cl6

Abstract

Crystal and molecular structures of hexachlorobenzene C6Cl6 were investigated by molecular-packing analysis with a computed dynamical model. This model includes thermal motions and molecular deformations. Several crystalline structures with monoclinic symmetry P21/c have been found by the calculation. Factors which influence the stability of these structures are investigated. The lowest-energy structure, labeled I, agrees with the experimental one. Calculated crystal and molecular parameters agree with data determined by x-ray diffraction at 296 K. While no temperature-induced phase transition has been found from 296 to 124 K at ambient pressure, a phase transformation has been evidenced numerically at 0.43 GPa and 296 K. The monoclinic pressure-induced phase, stable above 0.43 GPa, is labeled II.