Solid-state Behaviour of the Dichlorobenzenes; Actual, Semi-virtual and Virtual Crystallography
| Autor: | Boese R., Kirchner M.T., Dunitz J.D., Filippini G., Gavezzotti A. |
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| Rok vydání: | 2001 |
| Předmět: | |
| Zdroj: | Helvetica chimica acta 84 (2001): 1561–1577. info:cnr-pdr/source/autori:Boese R., Kirchner M.T., Dunitz J.D., Filippini G., Gavezzotti A./titolo:Solid-state Behaviour of the Dichlorobenzenes; Actual, Semi-virtual and Virtual Crystallography./doi:/rivista:Helvetica chimica acta/anno:2001/pagina_da:1561/pagina_a:1577/intervallo_pagine:1561–1577/volume:84 |
| Popis: | The crystal structures of the low-melting 1,2- and 1,3-dichlorobenzene isomers have been determined by X-ray analysis and in situ crystallisation techniques. Attempts to predict these structures in advance by force-field calculations were not successful, although the known crystal structures of two of the three polymorphs of the 1,4-isomer were successfully 'a posteriori' predicted. Calculated lattice energies were supplemented with estimated lattice-vibrational entropies obtained in the rigid-body approximation. The large differences in melting point among the isomers can be largely attributed to less efficient packing of the 1,2- and 1,3-isomers. |
| Databáze: | OpenAIRE |
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