Far-infrared spectra and two-dimensional potential energy surfaces for the out-of-plane ring vibrations of tetrahydrofuran-3-one in its S-0 and S-1(n,pi*) electronic states
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abstract
The far-infrared spectra of tetrahydrofuran-3-one show ring-bending (100-120 cm-1), ring-twisting (227-237 cm-1), difference (115-137 cm-1), and overtone (200-225 cm-1) bands. Calculations for the two-dimensional potential energy surface governing the twisting and bending motions were carried out. The minima of the potential surface correspond to twisted conformations with twist angles of approximately 35. The barrier to planarity is in the 1500 to 2000 cm-1 range. No saddle points corresponding to bent structures are present for the surface. A potential energy surface for the S1(n,*) excited state, based on previous fluorescence excitation data, was also calculated. The latter has an assumed barrier to planarity of 1400 cm-1 and a barrier to pseudorotation of 880 cm-1. 1998 American Institute of Physics.
