Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 49, Pages 12958-12962Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp110295n
Keywords
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Funding
- Ministerio de Ciencia e Innovacion [CTQ2009-13129-C02-02]
- Spanish MEC [CTQ2007-62113]
- Comunidad Autonoma de Madrid [S2009/PPQ-1533]
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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 (1)J(F-Cl), (IX)J(Cl-C), and (2X)J(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.
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