Published June 7, 2008
| Version Supplemental Material + Published
Journal Article
Open
Anion–arene adducts: C–H hydrogen bonding, anion– interaction, and carbon bonding motifs
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1.
Oak Ridge National Laboratory
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2.
California Institute of Technology
Abstract
This article summarizes experimental and theoretical evidence for the existence of four distinct binding modes for complexes of anions with charge-neutral arenes. These include C–H hydrogen bonding and three motifs involving the arene– system—the noncovalent anion– interaction, weakly covalent interaction, and strongly covalent interaction.
Additional Information
This journal is © The Royal Society of Chemistry 2008. Received (in Cambridge, UK) 3rd January 2008, Accepted 15th January 2008. First published on the web 4th March 2008. B.P.H. acknowledges support from the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy (DOE) under contract number DE-AC05-00OR22725 with Oak Ridge National Laboratory (managed by UT-Battelle, LLC). MP2 calculations were performed using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, managed for DOE by Battelle. TDDFT calculations were performed using the computing facilities of the Materials and Process Simulation Center at the California Institute of Technology, supported by grants from ARO-DURIP, ONR-DURIP, and NSF-MRI. Electronic supplementary information (ESI) available: Cartesian coordinates and absolute energies for the C3v and C1 forms of the TAZ–NO3− adducts. See DOI: 10.1039/b800055gAttached Files
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Additional details
Identifiers
- Eprint ID
- 11181
- Resolver ID
- CaltechAUTHORS:HAYcc08
Funding
- Department of Energy
- DE-AC05-00OR22725
- Army Research Office - DURIP
- Office of Naval Research - DURIP
- National Science Foundation - MRI
Dates
- Created
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2008-07-22Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field