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, Jg. 84 (2001), Heft 6, S. 1561 - 1577
2001Artikel/Aufsatz in Zeitschrift
Chemie
Damit verbunden: 1 Publikation(en)
Titel:
Solid-state behaviour of the dichlorobenzenes: actual, semi-virtual and virtual crystallography.
Autor*in:
Boese, RolandUDE
LSF ID
10873
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Kirchner, Michael T.;Dunitz, Jack D.;Filippini, Giuseppe;Gavezzotti, Angelo
Erscheinungsjahr:
2001

Abstract:

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.