Theoretical calculation of the vibrational spectra of cis-cis-cyclooctadienes in the vapour phase

The theoretical infrared spectra of 1,3-cis-cis-cyclooctadiene (1,3-COD) an d 1,5-cis-cis-cyclooctadiene (1,5-COD), were obtained by ab initio MO calcu lations at Hartree-Fock level. The results were compared with the available IR experimental spectra of 1,3- and 1,5-COD. The apparent agreement betwee n theoretical and experimental data allows us to exploit two bands, found o nly in the case of the theoretical spectrum of 1,4-COD, as a tool for ident ifying 1,4-COD during its synthesis. (C) 2000 Elsevier Science B.V. All rig hts reserved.