Ring-puckering energy levels for spiro compounds
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The ring-puckering potential energy surface for the two ring-puckering vibrations of a spiro compound is given by V = a(x14 + x24) + b(x12 + x22) + cx12x22, where x1 and x2 are the ring-puckering coordinates for the two rings. Calculations for the energy levels have been carried out on three model systems for which the coefficients a and b were selected from known potential functions for silacyclobutane (barrier of 440 cm-1), cyclopentene (barrier of 232 cm-1), and 2,5-dihydrofuran (no barrier). The interaction term was varied over a range from -a to 3a. The case c = 0 represents no interaction between the two rings, while c = 2a represents the case of free pseudorotation. The energy levels for these two values of c were examined most carefully. The effect of a finite central barrier on the free pseudorotation was also examined in some detail. © 1991 American Chemical Society.
author list (cited authors)
Kelly, M. B., Cooke, J. M., & Laane, J.