title: 1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?
abstract: Isochoric and isobaric freezing of 1,1-dichloroethane, CH3CHCl2, mp=176.19 K, yielded the orthorhombic structure, space group Pnma, with the fully ordered molecules, in the staggered conformation, located on mirror planes. The CH3CHCl2 ambient-pressure (0.1 MPa) structures were determined at 160 and 100 K, whereas the 295 K high-pressure structures were determined at 0.59 and 1.51 GPa. At 0.1 MPa, all intermolecular distances are considerably longer than the sums of the van der Waals radii, and only a pressure of about 1.5 GPa squeezed the Cl...Cl and Cl...H contacts to distances commensurate with these sums. The exceptionally large difference between the melting points of isomeric 1,1- and 1,2-dichloroethane can be rationalized in terms of their molecular-packing efficiency. It has been shown that the location of atoms in molecules affects their intermolecular interactions, and hence their van der Waals radii are the function of molecular structures.
authors.affiliation: Institute of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
authors.forename: Maciej
authors.initials: M
authors.lastname: Bujak
authors.forename: Marcin
authors.initials: M
authors.lastname: Podsiadło
authors.forename: Andrzej
authors.initials: A
authors.lastname: Katrusiak