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Halogen Bond: Application and Prospect
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Halogen Bond: Application and Prospect

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (31 May 2013) | Viewed by 17318

Special Issue Editor

Dr. Mate Erdelyi

E-Mail Website
Guest Editor
Department of Chemistry, University of Gothenburg, Kemigarden 4, SE-412 96 Göteborg, Sweden
Interests: understanding halogen bonding in solution; exploration of bioactive natural products from East African plants

Special Issue Information

Dear Colleagues,

Weak chemical interactions are of essential importance for life as their cooperative interplay governs the formation of all types of supramolecular organization. They drive self-assembly processes, are responsible for molecular recognition phenomena, and determine the structure of biopolymers and thereby possess a tremendous impact in chemistry and biology. In addition to the four traditionally recognized fundamental secondary interactions, i.e., hydrogen bonding, ionic bonds, hydrophobic interactions and van der Waals forces, halogen bonding is emerging as an additional type of noncovalent bond. The interaction of electropositive halogens with electron donor functionalities is strong, specific and directional. It shows evident similarities to hydrogen bonding, but also distinct differences and is capable of efficiently competing with it. The fact that halogens may form different types of secondary interactions, for example orthogonal halogen and hydrogen bonds, makes them to multifaceted molecular tools. Following its initial studies, the potential of halogen bonding for applicability in a wide variety of scientific fields such as organic, inorganic, physical, biophysical, medicinal and analytical chemistry was demonstrated. The expected future impact of halogen bonding demands a meticulous exploration of its scope and limitations from the experimental and theoretical view points. The objective of this special issue of Molecules is to highlight the last breakthroughs in the exploration and in the applications of halogen bonding, covering all aspects.

Dr. Mate Erdelyi
Guest Editor

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Keywords

  • halogen bond
  • noncovalent interactions
  • drug design
  • organic chemistry
  • physical organic chemistry
  • inorganic chemistry
  • medicinal chemistry
  • biophysical chemistry
  • analytical chemistry

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Published Papers (2 papers)

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Research

511 KiB  
Article
Halogen Bonding in (Z)-2-Iodocinnamaldehyde
by Pakorn Bovonsombat, Francesco Caruso, Andrew Jdaydani and Miriam Rossi
Molecules 2013, 18(8), 8712-8724; https://doi.org/10.3390/molecules18088712 - 24 Jul 2013
Cited by 4 | Viewed by 6111
Abstract
Based on the bulkiness of the iodine atom, a non-planar conformation was expected for the title compound. Instead, its molecular structure is planar, as experimentally determined using single crystal X-ray diffraction, and confirmed theoretically by DFT calculations on the single molecule and the [...] Read more.
Based on the bulkiness of the iodine atom, a non-planar conformation was expected for the title compound. Instead, its molecular structure is planar, as experimentally determined using single crystal X-ray diffraction, and confirmed theoretically by DFT calculations on the single molecule and the halogen pair paired molecules, therefore ruling out crystal packing forces as a principal factor leading to planarity. Indeed, planarity is ascribed to the carbonyl double bond, as when this bond is saturated on forming the related alcohol derivative, the molecule loses planarity. The X-ray molecular structure shows an intermolecular separation between the iodine and the oxygen of the carbonyl shorter than the corresponding van der Waals distance suggesting a weak halogen bond interaction. DFT minimization of this 2-molecule arrangement shows the iodine--oxygen distance much shorter than that observed in the crystal interaction and confirming its stronger halogen bond nature. A trend between increasing I•••O(carbonyl) separation and decreasing C-I•••O(carbonyl) angle is demonstrated, further confirming the existence of a halogen bond. Full article
(This article belongs to the Special Issue Halogen Bond: Application and Prospect)
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450 KiB  
Article
Exploring the C-X…π Halogen Bonding Motif: An Infrared and Raman Study of the Complexes of CF3X (X = Cl, Br and I) with the Aromatic Model Compounds Benzene and Toluene
by Nick Nagels, Dieter Hauchecorne and Wouter A. Herrebout
Molecules 2013, 18(6), 6829-6851; https://doi.org/10.3390/molecules18066829 - 10 Jun 2013
Cited by 49 | Viewed by 10591
Abstract
The formation of halogen bonded complexes formed between the trifluorohalomethanes CF3Cl, CF3Br and CF3I and the Lewis bases benzene and toluene at temperatures below 150K was investigated using FTIR and Raman spectroscopy. Experiments using liquid krypton as [...] Read more.
The formation of halogen bonded complexes formed between the trifluorohalomethanes CF3Cl, CF3Br and CF3I and the Lewis bases benzene and toluene at temperatures below 150K was investigated using FTIR and Raman spectroscopy. Experiments using liquid krypton as solvent show that for both CF3Br and CF3I substantial fractions of the monomers can be involved in 1:1 complexes. In addition, weak absorptions illustrating the formation of 2:1 complexes between CF3I and benzene are observed. Using spectra recorded at temperatures between 120 and 140 K, observed information on the relative stability was obtained for all complexes by determining the complexation enthalpies in solution. The resulting values for CF3Br.benzene, CF3I.benzene and (CF3I)2.benzene are −6.5(3), −7.6(2) and −14.5(9) kJ mol−1. The values for CF3Br.toluene and CF3I.toluene are −6.2(5) and −7.4(5) kJ mol−1. The experimental complexation enthalpies are compared with theoretical data obtained by combining results from MP2/aug-cc-pVDZ(-PP) and MP2/aug-cc-pVTZ(-PP) ab initio calculations, from statistical thermodynamical calculations and from Monte Carlo Free Energy Perturbation simulations. The data are also compared with results derived for other C-X···π halogen bonded complexes involving unsaturated Lewis bases such as ethene and ethyne. Full article
(This article belongs to the Special Issue Halogen Bond: Application and Prospect)
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