Far-Infrared Spectra and Ring-Puckering Potential Energy Function of Bicyclo[3.1.0]hexan-3-one
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The far-infrared spectrum of the ring-puckering vibration of bicyclo[3.1.0]hexan-3-one has been recorded and analyzed. Ten closely spaced bands with a band origin at 86.4 cm-1 were observed. Kinetic energy expansions were calculated for this molecule and also for bicyclo[3.1.0]hexane, 6-oxabicyclo[3.1.0]hexane, 3-oxabicyclo[3.1.0]hexane, and 3,6-dioxabicyclo[3.1.0]hexane, and these expansions along with published data were utilized to calculate the asymmetric one-dimensional ring-puckering potential energy functions for each. Forbicyclo[3.1.0]hexan-3-one the function is V (cm-1) = (2.99 × 105)x4 + (0.39 × 105)x2 + (1.58 × 105)x3, where x is the puckering coordinate in Å. The experimental results were compared to molecular mechanics calculations in each case. © 1995 American Chemical Society.
author list (cited authors)
Choo, J., Chiang, W., Lee, S., & Laane, J.