Computational Spectroscopy Lab

CF3 torsional potentials in 2-aminobenzotrifluoride in the S0 and S1 electronic states from fluorescence spectra in a supersonic jet.

Abstract

Both fluorescence excitation and dispersed fluorescence spectra of 2-aminobenzotrifluoride in a supersonic jet show quite extensive vibrational structure due to the CF3-torsional motion in the S1 and S0 electronic states, respectively. This structure has been assigned and results in CF3-torsional potentials with parameters V3=450 cm¯¹, V6=83 cm¯¹ in S0 and V3=240 cm¯¹, V6=−67 cm¯¹ in S1. There is some evidence which points to interaction between an amino-hydrogen atom and the fluorine atoms: this may be due to hydrogen bonding or steric effects, or both.

R. D. Gordon, J.M. Hollas, P.J.A. Ribeiro-Claro, J.J.C. Teixeira-Dias.