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- W2018397945 abstract "Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to determine the structures, binding energies, and bonding of complexes FCl:CNX, with X = CN, NC, NO2, F, CF3, Cl, Br, H, CCF, CCH, CH3, SiH3, Li, and Na. Equation-of-motion coupled cluster calculations have also been carried out to determine the coupling constants 1J(F−Cl), 1XJ(Cl−C), and 2XJ(F−C) across these halogen bonds. As the strength of the base is systematically increased, the nature of the halogen bond changes from traditional, to chlorine-shared, to ion-pair. The type of halogen bond present in a complex can be readily determined from its structure, binding energy, AIM bonding analyses, and spin−spin coupling constants. Coupling constants across halogen bonds are compared with corresponding coupling constants across traditional, proton-shared, and ion-pair hydrogen bonds." @default.
- W2018397945 created "2016-06-24" @default.
- W2018397945 creator A5014284136 @default.
- W2018397945 creator A5015163312 @default.
- W2018397945 creator A5020738548 @default.
- W2018397945 date "2010-11-16" @default.
- W2018397945 modified "2023-10-02" @default.
- W2018397945 title "Do Traditional, Chlorine-shared, and Ion-pair Halogen Bonds Exist? An ab Initio Investigation of FCl:CNX Complexes" @default.
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- W2018397945 doi "https://doi.org/10.1021/jp110295n" @default.
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