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) 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.
La Manna
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Dipartimento di Chimica Fisica, Università, Palermo, Italy. lamanna@unipa.it
Varga
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Z
Duca
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D034242:Cyclooctanes; D003516:Cycloparaffins / Q000737:chemistry*; D008956:Models, Chemical; D013055:Spectrophotometry, Infrared
C411867:1,3-cyclooctadiene; D034242:Cyclooctanes; D003516:Cycloparaffins