A DFT Study on the Stepwise Fluorinated Methylenecyclopropane ⇋ 1-Methylcyclopropene System-Reference-Cited by-同舟云学术

A DFT Study on the Stepwise Fluorinated Methylenecyclopropane ⇋ 1-Methylcyclopropene System

Published:2008-02-01 Issue:1-2 Volume:63 Page:42-48
ISSN:1865-7109
Container-title:Zeitschrift für Naturforschung A
language:en
Short-container-title:

Author:

Khalil Salim M.¹

Affiliation:

1. Chemistry Department, School of Basic Science, Academy of Graduate Studies, P.O. Box 79031, Tripoli, Libya

Abstract

Density functional theory (DFT) calculations have been performed to calculate the optimized geometries of stepwise fluorinated methylenecyclopropanes and 1-methylcyclopropenes. Increasing the number of fluorine atoms caused a destabilization of methylenecycopropane. Perfluorinated 1-methylcyclopropene was found to be present in substantial concentration. This is supported by calculations of the Gibbs free energy, isodesmic reactions and orbital energies (HOMO-LUMO). These results are compared with the fluorinated cyclopropanes keto-enol system. Enthalpies, entropies and dipole moments are reported.

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

Link

https://www.degruyter.com/document/doi/10.1515/zna-2008-1-207/pdf

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