Vibrational spectra, ab initio calculations, and conformations of bicyclo[3.3.0]oct-1,5-ene Academic Article

abstract

• The infrared and Raman spectra of bicyclo[3.3.0]oct-1,5-ene in the vapor and liquid phases have been recorded and analyzed. Ab initio calculations, including those with the triple- (cc-pvtz) basis set, have been carried out to predict the energy differences between five different structural forms. Both the spectra and ab initio calculations show that the cis C 2v conformation is the lowest energy form. The trans C 2h, structure is predicted to 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 to be 26, which is the same as the cyclopentene value.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY A

author list (cited authors)

• Autrey, D., Haller, K., Laane, J., Mlynek, C., & Hopf, H.

citation count

• 11

complete list of authors

• Autrey, D||Haller, K||Laane, J||Mlynek, C||Hopf, H

publication date

• January 2004

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Physical Chemistry A  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1021/jp030940g

start page

• 403

end page

• 408

volume

• 108

issue

• 3

URL

• http://dx.doi.org/10.1021/jp030940g