Sep 2021 News New learning discoveries about 22929-52-8

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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,pi*) 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.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem