ArticleMolecules (Basel, Switzerland)2022
A Theoretical Study of the Halogen Bond between Heteronuclear Halogen and Benzene.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 6 citations in OpenAlex.
- The nature of halogen bonding: insights from interacting quantum atoms and source function studies.IUCrJ · 2025Article
- Enhanced Benzene Adsorption in Chloro-Functionalized Metal-Organic Frameworks.Journal of the American Chemical Society · 2024Article
- Synthesis of Disubstituted Carboxonium Derivatives ofMolecules (Basel, Switzerland) · 2023Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Halogen bonds play an important role in many fields, such as biological systems, drug design and crystal engineering. In this work, the structural characteristics of the halogen bond between heteronuclear halogen XD (ClF, BrCl, IBr, ICl, BrF and IF) and benzene were studied using density functional theory. The structures of the complexes between heteronuclear halogen and benzene have Cs symmetry. The interaction energies of the complexes between heteronuclear halogen XD (ClF, BrCl, IBr, ICl, BrF and IF) and benzene range from -27.80 to -37.18 kJ/mol, increasing with the increases in the polarity between the atoms of X and D, and are proportional to the angles of a between the Z axis and the covalent bond of heteronuclear halogen. The electron density (ρ) and corresponding Laplacian (∇
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