| Summary: | 碩士 === 國立臺中教育大學 === 科學應用與推廣學系科學教育碩士班 === 101 === The purpose of this study was to investigate the photoelectron and absorption spectroscopy of fluorophenols. The equilibrium geometries and harmonic vibrational frequencies of o-, m- and p-fluorophenol in the neutral ground state (S0), cationic ground state (D0), and the first electronic excited state (S1) were obtained by using the density functional (B3LYP), time-dependent density functional (TD-B3LYP) and CIS methods with 6-311++G(d, p), 6-311++G(2d, p), cc-pVTZ and aug-cc-pVTZ basis sets. Franck-Condon factors were computed by using the approach developed in our lab to simulate the photoelectron and absorption spectra of fluorophenols. The computational results show that the equilibrium structures of all o-, m- and p-fluorophenol are planar in the S0 and D0 states, but non-planar in the S1 state. While the simulated photoelectron spectra for D0 ← S0 of fluorophenols are consistent with the experiment, those of D0 ← S1 and the absorption spectra of S1 ← S0 are moderately deviated from the experiment, which is attributed to the double potential well in the S1 state and the oversimplified harmonic oscillator model.
|
|---|
