Raman Spectrum of the Phenyl Radical

The Raman spectrum of phenyl radical (C6H5) isolated in low-temperature argon matrices has been obtained. The assignments of experimentally observed frequencies are based on comparison with results of quantum chemical calculations (B3LYP/cc-pVTZ) and with infrared absorption bands measured for 12C6H...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-11, Vol.105 (46), p.10520-10524
Main Authors: Łapiński, Andrzej, Spanget-Larsen, Jens, Langgård, Morten, Waluk, Jacek, Radziszewski, J. George
Format: Article
Language:English
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Summary:The Raman spectrum of phenyl radical (C6H5) isolated in low-temperature argon matrices has been obtained. The assignments of experimentally observed frequencies are based on comparison with results of quantum chemical calculations (B3LYP/cc-pVTZ) and with infrared absorption bands measured for 12C6H5 and 13C6H5 species. Analysis of the IR and Raman spectra, including IR linear dichroism, and of the isotopic shifts caused by 12C → 13C substitution allows to reconfirm most of the previous assignments and to introduce some corrections. The prominent ring breathing mode, characteristic for benzenoid compounds (991 cm-1 in benzene), occurs in phenyl radical at 998 cm-1.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0114900