Journal of Physical Chemistry A, Vol.105, No.46, 10520-10524, 2001
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 (C6H5)-C-12 and (C6H5)-C-13 species. Analysis of the IR and Raman spectra, including IR linear dichroism, and of the isotopic shifts caused by C-12 --> C-13 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).