Far-infrared spectra and two-dimensional potential energy surfaces for the out-of-plane ring vibrations of tetrahydrofuran-3-one in its S0 and S1(n,π*) electronic states
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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,π*) 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.
author list (cited authors)
Lee, S., Meinander, N., Sagear, P., Nath, D. N., & Laane, J.