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@ARTICLE{Kol:201319,
      author       = {Kolář, Michal and Hostaš, Jiří and Hobza, Pavel},
      title        = {{T}he strength and directionality of a halogen bond are
                      co-determined by the magnitude and size of the σ-hole},
      journal      = {Physical chemistry, chemical physics},
      volume       = {16},
      number       = {21},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2015-03624},
      pages        = {9987 -},
      year         = {2014},
      abstract     = {The σ-holes of halogen atoms on various aromatic scaffolds
                      were described in terms of their size and magnitude. The
                      electrostatic potential maps at the
                      CAM-B3LYP-D3(bj)/def2-QZVP level were calculated and the
                      σ-holes of more than 100 aromatic analogues were thoroughly
                      analysed to relate the σ-holes to the binding preferences
                      of the halogenated compounds. Both the size and magnitude of
                      the σ-hole increase when passing from chlorinated to
                      iodinated analogues. Also, the σ-hole properties were
                      studied upon chemical substitution of the aromatic ring as
                      well as in the aromatic ring. Further, the angular
                      variations of the interactions were investigated on a
                      selected set of halogenbenzene complexes with argon and
                      hydrogen fluoride (HF). In order to analyse interaction
                      energy components, DFT-SAPT angular scans were performed.
                      The interaction energies of bromobenzene complexes were
                      evaluated at the CCSD(T)/complete basis set level providing
                      the benchmark energetic data. The strength of the halogen
                      bond between halogenbenzenes and Ar atoms and HF molecules
                      increases while its directionality decreases when passing
                      from chlorine to iodine. The decrease of the directionality
                      of the halogen bond is larger for a HF-containing complex
                      and is caused by electrostatic and exchange-repulsion
                      energies. These findings are especially valuable for
                      protein-halogenated ligand-binding studies, applied in the
                      realm of rational drug development and lead optimisation.},
      cin          = {GRS / IAS-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000335924800026},
      pubmed       = {24477636},
      doi          = {10.1039/c3cp55188a},
      url          = {https://juser.fz-juelich.de/record/201319},
}