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Charge Density of Intra‐ and Intermolecular Halogen Contacts
Author(s) -
Wang Ruimin,
Dols Thomas S.,
Lehmann Christian W.,
Englert Ulli
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200493
Subject(s) - intermolecular force , van der waals force , context (archaeology) , crystal engineering , halogen bond , halogen , chemical physics , crystal (programming language) , chemistry , hydrogen bond , charge (physics) , charge density , crystallography , crystal structure , molecule , physics , supramolecular chemistry , organic chemistry , quantum mechanics , alkyl , paleontology , computer science , programming language , biology
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.