Theoretical Study Of 3,6-Difluoro-1,2,4,5-Tetroxane Isomers

Author(s): Eduardo A.Castro, Jorge M.Romero, Nelly L.Jorge, Manuel E.Gómez Vara

This article is devoted to the presentation of the results of a theoretical study of the chair conformer at the axial-axial, axial-equatorial, and equatorial- equatorial isomers of the 3,6-difluoro-1,2,4,5-tetroxane. Besides, we resort to an analysis of the vibrational frequencies in order to verify that stationary points are or are not absolute minima. The relative stability of the different conformers are analyzed on the basis of several geometrical and electronic factors in order to get a better understanding of the main features determining the molecular stability. The factors analyzed here are the syn-axial effect, the steric effect, the anomeric effect, the anomeric effect and the free-electron pairs repulsions.

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