| 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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