Molecular structure of jet-cooled thioanisole studied by laser-induced fluorescence spectroscopy and ab initio calculations: Planar and/or perpendicular conformation?

Laser-induced fluorescence spectra of jet-cooled thioanisole were measured to investigate the molecular structure. High-level MO calculations suggests that frequencies of mode 15 and δ(CSC), the deformation of the thiomethyl group, were very sensitive to orientation of the thiomethyl group. Analysis of the vibrational mode of the DF spectrum demonstrates that the most stable structure is planar.