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.
Isozaki
Tasuku
T
Department of Chemistry and Materials Science, Tokyo Institute of Technology, 2-12-1 Ohokayama, Meguro, Tokyo 152-8551, Japan.
Sakeda
Kosaku
K
Suzuki
Tadashi
T
Ichimura
Teijiro
T
D000840:Anisoles / Q000737:chemistry*; D003198:Computer Simulation; D011789:Quantum Theory; D013050:Spectrometry, Fluorescence; D014732:Vibration
D000840:Anisoles