Abstract
The Resonance-enhanced two-photon ionization (R2PI) and Mass-analyzed threshold ionization (MATI) spectra of 4-chloro-3-fluoroanisole (4Cl3FA) were recorded in detail. The experimental and calculated results revealed that cis and trans 4Cl3FA are the only two stable conformers in each of the S0, S1 and D0 states. The first electronic excitation energies (E1’s) of cis and trans35Cl-4Cl3FA were measured to be 35,326±3 and 35,443±3cm−1 by the R2PI spectroscopy and the corresponding adiabatic ionization energies (IEs) were determined to be 67,330±5 and 67,591±5cm−1 by the MATI spectroscopy. The E1’s and IEs of cis and trans37Cl-4Cl3FA were also obtained and found to be identical to that of the 35Cl-4Cl3FA conformers. Compared with the trans 4Cl3FA, the cis 4Cl3FA is more stable in the S0, S1 and D0 states. The vibrational bands observed in the R2PI and MATI spectra are related to the vibrations involving the in-plane deformation of the benzene ring, the CH3 torsion and the OCH3 inversion. The substituent effects on the molecular structures, transition energies and vibrations of 4Cl3FA are discussed.
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