6533b7d8fe1ef96bd126a424
RESEARCH PRODUCT
Theoretical calculation of the vibrational spectra of cis-cis-cyclooctadienes in the vapour phase.
Gianfranco La MannaZsuzsanna VargaDario Ducasubject
Spectrophotometry InfraredChemistryAnalytical chemistryAb initioInfrared spectroscopyCycloparaffinsAtomic and Molecular Physics and OpticsSpectral lineAnalytical ChemistryCyclooctanesModels ChemicalPhase (matter)Physical chemistryInstrumentationSpectroscopyVibrational spectradescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-06-14 | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |