title: Theoretical calculation of the vibrational spectra of cis-cis-cyclooctadienes in the vapour phase.
abstract: The theoretical infrared spectra of 1,3-cis-cis-cyclooctadiene (1,3-COD) and 1,5-cis-cis-cyclooctadiene (1,5-COD), were obtained by ab initio MO calculations at Hartree-Fock level. The results were compared with the available IR experimental spectra of 1,3- and 1,5-COD. The apparent agreement between theoretical and experimental data allows us to exploit two bands, found only in the case of the theoretical spectrum of 1,4-COD, as a tool for identifying 1,4-COD during its synthesis.
authors.affiliation: Dipartimento di Chimica Fisica, Università, Palermo, Italy. lamanna@unipa.it
authors.forename: G
authors.initials: G
authors.lastname: La Manna
authors.forename: Z
authors.initials: Z
authors.lastname: Varga
authors.forename: D
authors.initials: D
authors.lastname: Duca
mesh_terms: D034242:Cyclooctanes; D003516:Cycloparaffins / Q000737:chemistry*; D008956:Models, Chemical; D013055:Spectrophotometry, Infrared
chemical_list: C411867:1,3-cyclooctadiene; D034242:Cyclooctanes; D003516:Cycloparaffins