A DFT Study on Stepwise Fluorinated Methylenecyclopentane ⇌1-Methylcyclopentene System
Ghassab M. Al-Mazaideh, Wafa B. Ejlidi, Salim M. Khalil
International Research Journal of Pure and Applied Chemistry · pp. 1–14 · Published 10 Sep 2016
10.9734/IRJPAC/2016/28775Abstract
Density functional theory (DFT) calculations have been performed to calculate the optimized geometries of stepwise fluorinated methylenecyclopentanes and 1-methylcyclopentenes. Increasing the number of fluorine atoms caused a destabilization of methylenecyclopentane. Perfluorinated 1-methylcyclopentene was found to be present in substantial concentration. This is supported by calculations of the Gibbs free energy and isodesmic reactions. These results are compared with fluorinated methyenecyclopropane and the fluorinated cyclopentanones keto-enol systems. Enthalpies, entropies and dipole moments are reported.
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