Author/Authors :
Pirowska، نويسنده , , K and Parusel، نويسنده , , A and Najbar، نويسنده , , J and Kolek، نويسنده , , Gajdek، Piotr نويسنده , , P، نويسنده ,
Abstract :
The S1←S0 transitions in 3-aminobiphenyl were studied in a supersonic jet by laser-induced fluorescence. The results were compared with ab initio HF, CIS and DFT/SCI calculations and with experimental data for the biphenyl, 1-phenylpyrrole and 2-phenylindole. The equilibrium geometry of the 3-aminobiphenyl in the S1 state is non-planar with the dihedral angle between two phenyl rings about 5.4° (CIS/6-31G∗). The torsional potential in the S1 state has been determined by fitting the one-dimensional potential of the form V(φ)=122 ∑n Vn(1−cos nφ), to reproduce the observed level spacing (V2=3420, V4=−378, V6=−32.8 and V8=−2.9 cm−1). The observed deuteration effects seem to confirm this potential.
