Boese, Roland; Kirchner, Michael T.; Dunitz, Jack D.; Filippini, Giuseppe; Gavezzotti, Angelo:

Solid-state behaviour of the dichlorobenzenes: actual, semi-virtual and virtual crystallography.

In: Helvetica chimica acta (Helv.Chim.Acta), Jg. 84 (2001) ; Nr. 6, S. 1561-1577
ISSN: 0018-019X
Zeitschriftenaufsatz / Fach: Chemie
The crystal structures of the low-melting 1,2- and 1,3-dichlorobenzene isomers in monoclinic space group P21/n and monoclinic space group P21/c, resp., were detd. by x-ray anal. and in situ crystn. techniques. Attempts to predict these structures in advance by force-field calcns. were not successful, although the known crystal structures of two of the three polymorphs of the 1,4-isomer were successfully a posteriori predicted. Calcd. lattice energies were supplemented with estd. lattice-vibrational entropies obtained in the rigid-body approxn. Energy calcns. for actual and virtual crystal structures indicate that the higher m.p. of the 1,4-isomer can be largely attributed to more efficient crystal packing.