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  Charge Density of Intra- and Intermolecular Halogen Contacts

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.

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zaac_201200493_sm_miscellaneous_information.pdf (Supplementary material), 205KB
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zaac_201200493_sm_miscellaneous_information.pdf
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Supporting Information
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Copyright Date:
2013
Copyright Info:
WILEY-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim
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 Creators:
Wang, Ruimin1, Author
Dols, Thomas S.2, Author              
Lehmann, Christian W.2, Author              
Englert, Ulli1, Author
Affiliations:
1Institute of Inorganic Chemistry RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany, ou_persistent22              
2Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445625              

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Free keywords: Experimental charge density; Interhalogen contacts; Halogen bonds; Hydrogen bonds; Secondary interactions
 Abstract: 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.

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Language(s): eng - English
 Dates: 2012-11-112013-06-132013-09
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/zaac.201200493
 Degree: -

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Title: Zeitschrift für anorganische und allgemeine Chemie
  Abbreviation : Z. Anorg. Allg. Chem.
Source Genre: Journal
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Publ. Info: Leipzig, Weinheim : Verlag Johann Ambrosius Barth / Wiley-VCH
Pages: - Volume / Issue: 639 (11) Sequence Number: - Start / End Page: 1933 - 1939 Identifier: Other: 1521-3749
ISSN: 0044-2313
CoNE: https://pure.mpg.de/cone/journals/resource/954925453895