Two-dimensional potential energy surface for the ring puckering and ring twisting of cyclopentene-d0, -1-d1, -1,2,3,3-d4, and -d8
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The far-infrared and Raman spectra of four isotopic species of cyclopentene have been assigned in order to obtain a detailed energy map for the low-frequency ring modes. The data for each molecule, consisting of a main series of ring-puckering bands, a series of side bands, and a series of ring-twisting absorption peaks (for the asymmetrically deuterated d1 and d4 molecules), have been analyzed by means of a two-dimensional potential energy calculation. The calculation yields a potential function of V = 7.880 × 105x14 - 0.2706 × 105x12 + 0.5158 × 105x22 + 1.904 × 105x12x22, where x1 and x2 represent the ring-puckering and ring-twisting coordinates, respectively. The barrier to inversion is calculated to be 232 cm-1 and the sign of the cross term reflects the fact that twisting of the ring tends to hinder the puckering process. © 1982 American Chemical Society.
author list (cited authors)
Bauman, L. E., Killough, P. M., Cooke, J. M., Villarreal, J. R., & Laane, J.