Infrared Spectroscopy of Neutral C7H7 Isomers:  Benzyl and Tropyl

The gas-phase infrared absorption spectra of neutral benzyl and tropyl, isomers of formula C7H7, have been measured in the 400−1800 cm-1 spectral region. In addition, a quantum chemical calculation has been performed to model the infrared spectra. For the benzyl radical, the theory shows satisfactor...

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Bibliographic Details
Published inJournal of the American Chemical Society Vol. 125; no. 51; pp. 15714 - 15715
Main Authors Satink, Rob G, Meijer, Gerard, von Helden, Gert
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 24.12.2003
Subjects
Atomic and molecular physics
Exact sciences and technology
Infrared spectra
Molecular properties and interactions with photons
Molecular spectra
Physics
Infrared spectroscopy
Trienic compound
Organic free radical
Benzenic compound
Vibronic interaction
Experimental study
Jahn-Teller effect
Monocyclic compound
Organic compounds
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Summary:The gas-phase infrared absorption spectra of neutral benzyl and tropyl, isomers of formula C7H7, have been measured in the 400−1800 cm-1 spectral region. In addition, a quantum chemical calculation has been performed to model the infrared spectra. For the benzyl radical, the theory shows satisfactory overlap with the experiment, although vibrations involving the CH2 group might be anharmonic. The tropyl radical, which is subject to the Jahn−Teller effect, seems well modeled for the out-of-plane vibrational modes, but less so for the in-plane vibrational modes.
Bibliography:ark:/67375/TPS-T357F6HW-H
istex:EEC18663F1BD8882FB8186A6A880756446387478
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0002-7863
1520-5126
DOI:10.1021/ja038329i