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Type II halogen···halogen contacts are halogen bonds [PDF]
IUCrJ, 2013 Cl/Br/I alternative substitutions in a series of dihalophenols indicate that type I and type II halogen···halogen contacts have different chemical nature. Only the latter ones qualify as true halogen bonds, according to the recent IUPAC definition.
METRANGOLO, PIERANGELO +1 more
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Molecules, 2020 Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding (X = I or Cl; OA: carbonyl, ether and N-oxide groups) in 32 model systems originating from 20 ...
Yunwen Tao +5 more
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1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
IUCrData, 2021 The single-crystal structure of the title compound, C4H10N2·2C6F3I3, features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitrogen atom.
Christelle Hajjar +2 more
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Frontiers in Chemistry, 2020 The pnicogen, chalcogen, and halogen bonds between 6-OXF2-fulvene (X = As, Sb, Se, Te, Br, and I) and three nitrogen-containing bases (FCN, HCN, and NH3) are compared.
Na Liu +2 more
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Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation [PDF]
, 2016 Using ab initio calculations, the geometries, interaction energies and bonding properties of chalcogen bond and halogen bond interactions between YOX4 (Y = S, Se; X = F, Cl, Br) and NH3 molecules are studied. These binary complexes are formed through the
Asadollahi, S. +2 more
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Intramolecular halogen–halogen bonds?
Physical Chemistry Chemical Physics, 2013 By analysing the properties of the electron density in the structurally simple perhalogenated ethanes, X3C-CY3 (X, Y = F, Cl), a previously overlooked non-covalent attraction between halogens attached to opposite carbon atoms is found. Quantum chemical calculations extrapolated towards the full solution of the Schrödinger equation reveal the complex ...
Johansson, Mikael P., Swart, Marcel
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Halogen bonds involved in binding of halogenated ligands by protein kinases. [PDF]
, 2016 Analysis of 664 known structures of protein kinase complexes with halogenated ligands revealed 424 short contacts between a halogen atom and a potential protein X-bond acceptor, the topology and geometry of which were analyzed according to the type of a ...
Czapinska, Honorata +4 more
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Molecules, 2020 The first example of a chiral halogen-bond donor with a sp3-hybridized carbon–iodine moiety in a fluorobissulfonyl scaffold is described. The binaphthyl backbone was designed as a chiral source and the chiral halogen-bond donor (R)-1 was synthesized from
Hiroto Uno +3 more
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Supramolecular hierarchy among halogen and hydrogen bond donors in light-induced surface patterning [PDF]
, 2015 Halogen bonding, a noncovalent interaction possessing several unique features compared to the more familiar hydrogen bonding, is emerging as a powerful tool in functional materials design.
Barrett C. J. +10 more
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Chinese Journal of Magnetic Resonance, 2017 Halogen bond, as hydrogen bond, is a non-covalent bond. Dynamic nuclear polarization (DNP) technique has been used previously to study hydrogen bonds-mediated intermolecular interactions. However, no study has been carried out so far to study the halogen
GAO Shan +8 more
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