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          Institute: Fritz-Haber-Institut     Collection: Molecular Physics     Display Documents



  history
ID: 62603.0, Fritz-Haber-Institut / Molecular Physics
The site of Cr+ attachment to gas-phase aniline from infrared spectroscopy
Authors:Oomens, Jos; Moore, David T.; Helden, Gert von; Meijer, Gerard; Dunbar, Robert C.
Language:English
Date of Publication (YYYY-MM-DD):2004
Title of Journal:Journal of the American Chemical Society
Journal Abbrev.:J. Am. Chem. Soc.
Volume:126
Issue / Number:3
Start Page:724
End Page:725
Copyright:2003 American Chemical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Infrared spectroscopy of gas-phase Cr+ complexes of aniline was studied using the FELIX free electron laser interfaced to a Fourier transform ion cyclotron resonance spectrometer. For both the monomer complex Cr+(aniline) and the dimer complex Cr+(aniline)2 the spectra showed features indicating binding of the metal ion to the aromatic cloud, as opposed to the nitrogen atom. Agreement with DFT-calculated infrared absorption spectra for the ring-bound complexes was good using the MPW1PW91 functional, but the B3LYP functional predicted the wrong binding site. The spectroscopic results resolve the ambiguity in computational prediction of the preferred binding site and support the use of the MPW1PW91 functional for these systems.
External Publication Status:published
Document Type:Article
Communicated by:Gerard Meijer
Affiliations:Fritz-Haber-Institut/Molecular Physics
External Affiliations:FOM Institute "Rijnhuizen", Nieuwegein, The Netherlands; Chem. Dept. Case Western Reserve University, Cleveland, OH, USA
Identifiers:URL:http://pubs.acs.org/cgi-bin/article.cgi/jacsat/200...
DOI:10.1021/ja038867v
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