6533b7d4fe1ef96bd1261c54
RESEARCH PRODUCT
ChemInform Abstract: Spectroscopic and Theoretical Studies on the Internal Rotational Barrier of 1-Acetylcyclohexene
Mario R. EstradaJ. AnunziataJ. Chessa De SilberCarlos A. PonceFrancisco Tomas VertJ. Singhsubject
ChemistryMNDOGeneral MedicineEnergy minimizationMolecular physicsSpectral lineCNDO/2Hexanechemistry.chemical_compoundsymbols.namesakeFourier analysisPerpendicularsymbolsMolecular orbitaldescription
Abstract MINDO-3 molecular orbital calculations with full geometry optimization have been carried out on 1-acetylcyclohexene (ACH) in order to estimate the rotational barrier for the acetyl group, and to localize the less energetic conformation. MNDO calculations have also been carried out for comparative purposes. Both methods point to the non-delocalized structure with the two π-clouds perpendicular to the less energetic conformation. A decomposition of the barrier energy by means of Fourier analysis is made in order to characterize the contributions to the barrier. The UV spectrum of ACH has been recorded both in vapor phase and in hexane solution. These spectra are related to the one calculated theoretically by the CNDO/M-CI method after optimization of the κ parameter.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1987-03-10 | ChemInform |