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Issue 5, 2016
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Halogen bonding in a multi-connected 1,2,2-triiodo-alkene involving geminal and/or vicinal iodines: a crystallographic and DFT study

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Abstract

Four halogen-bonded arrangements of (1,2,2-triiodovinyl)benzene involving geminal and/or vicinal iodine atoms were studied both by X-ray diffraction and density functional theory (DFT). Crystallographic data show weaker XB-type interactions for the iodine atom geminal to the phenyl ring, which is corroborated by DFT-optimized structures of 1 : 1, 1 : 2 and 1 : 3 (1,2,2-triiodovinyl)benzene/pyridine complexes. In addition, a theoretical model reflects an interplay existing between these conjugated and multi-connected sites, highlighting the weakening of the halogen bonds when the number of partners is increased.

Graphical abstract: Halogen bonding in a multi-connected 1,2,2-triiodo-alkene involving geminal and/or vicinal iodines: a crystallographic and DFT study

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The article was received on 16 nóv. 2015, accepted on 21 des. 2015 and first published on 22 des. 2015


Article type: Paper
DOI: 10.1039/C5CE02230D
Author version available: Download Author version (PDF)
Citation: CrystEngComm, 2016,18, 683-690
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    Halogen bonding in a multi-connected 1,2,2-triiodo-alkene involving geminal and/or vicinal iodines: a crystallographic and DFT study

    G. Berger, K. Robeyns, J. Soubhye, R. Wintjens and F. Meyer, CrystEngComm, 2016, 18, 683
    DOI: 10.1039/C5CE02230D

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