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• W2772588695 endingPage "2150" @default.
• W2772588695 startingPage "2150" @default.
• W2772588695 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." @default.
• W2772588695 created "2017-12-22" @default.
• W2772588695 creator A5067732848 @default.
• W2772588695 date "2017-12-05" @default.
• W2772588695 modified "2023-09-26" @default.
• W2772588695 title "New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons" @default.
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• W2772588695 doi "https://doi.org/10.3390/molecules22122150" @default.
• W2772588695 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6149982" @default.
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• W2772588695 hasPublicationYear "2017" @default.
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