Chemical Physics Letters, Vol.454, No.4-6, 163-170, 2008
Dispersed fluorescence spectroscopy of p-fluorophenol
The laser-induced fluorescence excitation and dispersed fluorescence spectra for S-1 <-> S-0 transitions of p-fluorophenol have been measured in a supersonic free jet expansion. Assignments of the vibronic bands of the spectra have been suggested with the aid of the normal mode frequencies predicted by quantum chemistry calculations at DFT/B3LYP/6-311++G(d, p) and CASSCF/6-311G(d, p) levels of theory. Our study reveals that the modes in the excited state are extensively mixed, and the mixing involves the torsion of the phenolic -OH group. (c) 2008 Elsevier B. V. All rights reserved.