ArticleMolecules (Basel, Switzerland)2021
Nature of the Hydrogen Bond Enhanced Halogen Bond.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Synthesis, the Reversible Isostructural Phase Transition, and the Dielectric Properties of a Functional Material Based on an Aminobenzimidazole-Iron Thiocyanate Complex.International journal of molecular sciences · 2024Article
- Tunability of Photovoltaic Functions via Halogen Substitution [(Ade)Molecules (Basel, Switzerland) · 2024Article
- The interplay between hydrogen and halogen bonding: substituent effects and their role in the hydrogen bond enhanced halogen bond.Chemical science · 2023Article
- Isolation and crystal and molecular structures of [(CActa crystallographica. Section C, Structural chemistry · 2022Article
- Pushing the limits of the hydrogen bond enhanced halogen bond-the case of the C-H hydrogen bond.Chemical science · 2022Article
- Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives.Molecules (Basel, Switzerland) · 2022Article
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Abstract
The factors responsible for the enhancement of the halogen bond by an adjacent hydrogen bond have been quantitatively explored by means of state-of-the-art computational methods. It is found that the strength of a halogen bond is enhanced by ca. 3 kcal/mol when the halogen donor simultaneously operates as a halogen bond donor and a hydrogen bond acceptor. This enhancement is the result of both stronger electrostatic and orbital interactions between the XB donor and the XB acceptor, which indicates a significant degree of covalency in these halogen bonds. In addition, the halogen bond strength can be easily tuned by modifying the electron density of the aryl group of the XB donor as well as the acidity of the hydrogen atoms responsible for the hydrogen bond.
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