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Zeitschriftenartikel

Charge Density of Intra- and Intermolecular Halogen Contacts

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons58519

Dols,  Thomas S.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58744

Lehmann,  Christian W.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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zaac_201200493_sm_miscellaneous_information.pdf
(Ergänzendes Material), 205KB

Zitation

Wang, R., Dols, T. S., Lehmann, C. W., & Englert, U. (2013). Charge Density of Intra- and Intermolecular Halogen Contacts. Zeitschrift für anorganische und allgemeine Chemie, 639(11), 1933-1939. doi:10.1002/zaac.201200493.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0014-C92E-8
Zusammenfassung
Remarkably short contacts involving halogen atoms, although well documented decades ago, have recently found increasing interest as potentially relevant in the context of crystal engineering. X-ray diffraction data of sufficient quality and resolution allow to experimentally determine the charge density in crystals featuring such contacts and hence to associate this observable quantity with effects of molecular packing. Results from charge density studies covering interhalogen contacts over a distance range significantly shorter and considerably longer than mere van-der-Waals contacts are reported, and their relevance for the crystal chemistry of the compounds under investigation is discussed. A first trend for intra- and intermolecular Cl···Cl interactions indicates that the shortest among these contacts, with a distance of ca. 3.2 Å, can compete with weak hydrogen bonds.