Fluorescence spectroscopy of jet-cooled o-fluoroanisole: mixing through Duschinsky effect and Fermi resonance.
Laser-induced fluorescence (LIF) excitation, UV-UV hole burning, and single vibronic level fluorescence (SVLF) spectra of jet-cooled o-fluoroanisole (o-FA) were measured. The most intense lowest-frequency band at 36 612 cm(-1) was assigned to the origin band of the most stable trans conformer. The UV-UV hole-burning spectrum demonstrated that the prominent bands in the LIF excitation spectrum were responsible for the trans conformer. The metastable non-planar conformer was not observed in the spectra. The vibrational band assignments were performed with the aid of quantum chemical calculations at the B3LYP/cc-pVTZ and CIS/6-311G(d,p) levels. The precise analysis of the SVLF spectra indicated that strong vibrational mixing through the Duschinsky effect and the Fermi resonance occurs in the S(1) state.
Department of Chemistry and Materials Science, Tokyo Institute of Technology, 2-12-1 Ohokayama, Meguro, Tokyo 152-8551, Japan.
Tasuku
T
Isozaki
Kosaku
K
Sakeda
Tadashi
T
Suzuki
Teijiro
T
Ichimura
D000840:Anisoles / Q000737:chemistry*; D003198:Computer Simulation; D011789:Quantum Theory; D013050:Spectrometry, Fluorescence; D014732:Vibration
D000840:Anisoles