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• W2952014052 abstract "Abstract Halogen bonding (XB) has emerged as an important bonding motif in supramolecules and biological systems. Although regarded as a strong noncovalent interaction, benchmark measurements of the halogen bond energy are scarce. Here, a combined anion photoelectron spectroscopy and density functional theory (DFT) study of XB in solvated Br − anions is reported. The XB strength between the positively‐charged σ‐hole on the Br atom of the bromotrichloromethane (CCl 3 Br) molecule and the Br − anion was found to be 0.63 eV (14.5 kcal mol −1 ). In the neutral complexes, Br(CCl 3 Br) 1,2 , the attraction between the free Br atom and the negatively charged equatorial belt on the Br atom of CCl 3 Br, which is a second type of halogen bonding, was estimated to have interaction strengths of 0.15 eV (3.5 kcal mol −1 ) and 0.12 eV (2.8 kcal mol −1 )." @default.
• W2952014052 created "2019-06-27" @default.
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• W2952014052 date "2019-07-25" @default.
• W2952014052 modified "2023-09-25" @default.
• W2952014052 title "Spectroscopic Measurement of a Halogen Bond Energy" @default.
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• W2952014052 doi "https://doi.org/10.1002/anie.201906279" @default.
• W2952014052 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31187592" @default.
• W2952014052 hasPublicationYear "2019" @default.
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