ArticleMolecules (Basel, Switzerland)2017
New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons.
Article in Molecules (Basel, Switzerland), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?International journal of molecular sciences · 2024Article
- Chalcogen Bond as a Factor Stabilizing Ligand Conformation in the Binding Pocket of Carbonic Anhydrase IX Receptor Mimic.International journal of molecular sciences · 2022Article
- Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System-n-Octanol in Experimental and Theoretical Studies.Molecules (Basel, Switzerland) · 2022Article
- Exploring Intra- and Intermolecular Interactions in SelectedMolecules (Basel, Switzerland) · 2022Article
- Competition of Intra- and Intermolecular Forces in Anthraquinone and Its Selected Derivatives.Molecules (Basel, Switzerland) · 2021Article
- Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car-Parrinello Molecular Dynamics and Electronic Structure Inspection.International journal of molecular sciences · 2021Article
- Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study.ACS omega · 2021Article
- Reliable Comparison of Pnicogen, Chalcogen, and Halogen Bonds in Complexes of 6-OXFFrontiers in chemistry · 2020Article
- Hydrogen-Bonded Organic⁻Inorganic Hybrid Based on Hexachloroplatinate and Nitrogen Heterocyclic Cations: Their Synthesis, Characterization, Crystal Structures, and Antitumor Activities In Vitro.Molecules (Basel, Switzerland) · 2018Article
- Tetrel Bonds with π-Electrons Acting as Lewis Bases-Theoretical Results and Experimental Evidences.Molecules (Basel, Switzerland) · 2018Article
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Abstract
MP2/aug-cc-pVTZ calculations were performed for complexes of BrF₃ and BrF₅ acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons by its σ-bond, while in remaining moieties-in complexes of hydrocarbons; such an electron transfer follows from π-electrons. The complexes are linked by a kind of the halogen bond that is analyzed for the first time in this study, i.e., it is the link between the multivalent halogen and π or σ-electrons. The nature of such a halogen bond is discussed, as well as various dependencies and correlations are presented. Different approaches are applied here, the Quantum Theory of Atoms in Molecules, Natural Bond Orbital method, the decomposition of the energy of interaction, the analysis of electrostatic potentials, etc.
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