| Abstract
| - The infrared and Raman spectra of bicyclo[3.3.0]oct-1,5-ene in the vapor and liquid phases have been recordedand analyzed. Ab initio calculations, including those with the triple-ζ (cc-pvtz) basis set, have been carriedout to predict the energy differences between five different structural forms. Both the spectra and ab initiocalculations show that the cis C2v conformation is the lowest energy form. The trans C2h structure is predictedto lie only 65 to 229 cm-1 higher in energy, depending on whether the effects of ring flapping are considered,but spectroscopic evidence for this conformation is limited. The dihedral angle of puckering is calculated tobe 26°, which is the same as the cyclopentene value.
|
