A Theoretical Study of Substituted Stepwise Fluorinated Cyclopropanone Keto-Enol System

A Theoretical Study of Substituted Stepwise Fluorinated Cyclopropanone Keto-Enol System

MINDO-Forces calculations have been performed with complete optimization of the geometries on stepwise fluorinated cyclopropanones and their enols. Increase in the number of fluorine atoms causes destabilization of cyclopropanone. Perfluorinated enol was found to be present in substantial concentrat...

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Veröffentlicht in:Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 2003-12, Vol.58 (12), p.749-755
Hauptverfasser: El-Alali, Abdullah, Marashdeh, Ali A., Khalil, Salim M.
Format: Artikel
Sprache:eng
Schlagworte:
Fluorinated Cyclopropanone
Keto-enol
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Zusammenfassung:MINDO-Forces calculations have been performed with complete optimization of the geometries on stepwise fluorinated cyclopropanones and their enols. Increase in the number of fluorine atoms causes destabilization of cyclopropanone. Perfluorinated enol was found to be present in substantial concentration, as was mentioned in previous work. This is supported by calculations of Gibbs free energies and isodesmic reactions. Geometrical parameters, heats of formation, electron densities, dipole moments and orbital energies (HOMO-LUMO) are reported.
ISSN:0932-0784
1865-7109
DOI:10.1515/zna-2003-1211