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

J.M. ROMERO; N.L. JORGE; M.E. GÓMEZ-VARA; E.A. CASTRO

Organic Chemistry: An Indian Journal

Año: 2006 vol. 2 p. 1 - 3

Abstract: This paper deals with  the presentation of the results of a theoretical study based                   on the Molecular Orbital Theory of the chair conformer at the axial-axial, axial-                   equatorial, and equatorial-equatorial isomers of the 3,6-difluoro-1,2,4,5-                   tetroxane. Furthermore, 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 discussed 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 efect, the steric effect, the anomeric                   effect, the anomeric effect and the free-electron pairs repulsions and they allow                   us to get a rather satisfactory pinture of the relative molecular stabilities.