title: Fine-tuning halogen bonding properties of diiodine through halogen–halogen charge transfer – extended [RuĲ2,2′-bipyridine)ĲCO)2X2]·I2 systems (X = Cl, Br, I)
metadata.name: dc.contributor.author
metadata.value: Ding, X
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Tuikka, MJ
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Hirva, P
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Kukushkin, VY
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Novikov, AS
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Haukka, M
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2016-04-07T16:38:33Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2016-04-07T16:38:33Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2016
metadata.lang: -
metadata.name: dc.identifier.citation
metadata.value: CrystEngComm, 2016, 18, 1987
metadata.lang: en_GB
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/1935
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: The current paper introduces the use of carbonyl containing ruthenium complexes, [RuĲbpy)ĲCO)2X2] (X =
  Cl, Br, I), as halogen bond acceptors for a I2 halogen bond donor. In all structures, the metal coordinated
  halogenido ligand acts as the actual halogen bond acceptor. Diiodine, I2, molecules are connected to the
  metal complexes through both ends of the molecule forming bridges between the complexes. Due to the
  charge transfer from Ru–X to I2, formation of the first Ru–X⋯I2 contact tends to generate a negative charge
  on I2 and redistribute the electron density anisotropically. If the initial Ru–X⋯IA–IB interaction causes a notable
  change in the electron density of I2, the increased negative charge accumulates on the second iodine,
  IB. The increased negative charge on IB reduces its ability to act as a halogen bond donor. With the
  [RuĲbpy)ĲCO)2Cl2] complex, the electron density of the I2 molecule remains isotropic and it acts as a symmetrical
  halogen bond donor for two metal complexes. With [RuĲbpy)ĲCO)2Br2] and [RuĲbpy)ĲCO)2I2], the
  Ru–X⋯IA–IB⋯X–Ru bridges are unsymmetrical with a stronger and shorter Ru–X⋯IA contact and a weaker
  and longer Ru–X⋯IB contact. In these cases, the negative charge is accumulated on the more weakly
  bonded IB atoms. QTAIM calculations were used to analyze the strength of the interactions and charge distribution
  in the metal complex and I2 molecule in detail. In accordance with the experimental data, the
  QTAIM analyses show that the charge difference between the two ends of the I2 molecule is increased in
  the order Ru–Cl⋯I2 < Ru–Br⋯I2 < Ru–I⋯I2.
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Fine-tuning halogen bonding properties of diiodine through halogen–halogen charge transfer – extended [RuĲ2,2′-bipyridine)ĲCO)2X2]·I2 systems (X = Cl, Br, I)
metadata.lang: en_GB
resources.filename: file.txt
resources.url: https://dspace.spbu.ru/bitstream/11701/1935/1/file.txt
resources.format: Text
resources.size: 4 B