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RESEARCH PRODUCT
1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?
Andrzej KatrusiakMarcin PodsiadłoMaciej Bujaksubject
chemistry.chemical_classificationChemistryIntermolecular forceAtoms in moleculesVan der Waals strainVan der Waals surfaceSurfaces Coatings and FilmsTheorem of corresponding statessymbols.namesakeCrystallographyMaterials ChemistrysymbolsNon-covalent interactionsVan der Waals radiusPhysical and Theoretical Chemistryvan der Waals forcedescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-10 | The journal of physical chemistry. B |