Katarzyna Pirowska, A. Parusel, J. Najbar
Sep 10, 1999
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Influential Citations
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Journal
Chemical Physics Letters
Abstract
Abstract The S 1 ←S 0 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 S 1 state is non-planar with the dihedral angle between two phenyl rings about 5.4° (CIS/6-31G ∗ ). The torsional potential in the S 1 state has been determined by fitting the one-dimensional potential of the form V ( φ )= 1 2 2 ∑ n V n (1−cos nφ ), to reproduce the observed level spacing ( V 2 =3420, V 4 =−378, V 6 =−32.8 and V 8 =−2.9 cm −1 ). The observed deuteration effects seem to confirm this potential.