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FDHALO17: Probing covalency in halogen bonds through Donor K-edge X-ray Absorption Spectroscopy: polyhalides as coordination complexes

Abstract

The properties of halogen bonds (XBs) in solid-state I2X- and I4X- materials (where X = Cl, Br) are explored using Donor K-edge X-ray absorption spectroscopy (XAS) to experimentally determine the degree of charge transfer in such XB interactions. The degree of covalency in these bonds is substantial, even in cases where significantly weaker secondary interactions are observed. These data, in concert with previous work in this area, suggests that certain halogen bonds have covalent contributions to bonding that are similar to, and even exceed, those observed in transition metal coordinate bonds. For this reason, we suggest that XB interactions of this type be denoted in a similar way to coordination bonds (X➝Y) as opposed to using a representation that is the same as for significantly less covalent hydrogen bonds (X...Y).

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Publication details

The article was received on 22 Feb 2017, accepted on 21 Apr 2017 and first published on 21 Apr 2017


Article type: Paper
DOI: 10.1039/C7FD00076F
Citation: Faraday Discuss., 2017, Accepted Manuscript
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    FDHALO17: Probing covalency in halogen bonds through Donor K-edge X-ray Absorption Spectroscopy: polyhalides as coordination complexes

    C. L. Mustoe, D. Yu, M. Gunabalasingam, B. O. Patrick and P. Kennepohl, Faraday Discuss., 2017, Accepted Manuscript , DOI: 10.1039/C7FD00076F

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