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Journal of the Chilean Chemical Society

On-line version ISSN 0717-9707

Abstract

CONTRERAS, J. GUILLERMO et al. THEORETICAL AND CHEMOMETRIC STUDY OF SUBSTITUTED OXAZINES. J. Chil. Chem. Soc. [online]. 2005, vol.50, n.4, pp.731-737. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072005000400015.

The application of the Principal Component of Analysis (PCA) over the theoretical data of a series of substituted 1,3-oxazines helps to determine the factors that rule the conformational equilibrium. Repulsive and intertribal syn-1,3-diaxial interactions have been used as determiners for the axial structures, whereas dipolar interactions are preferred in the equatorial conformation. Theoretical variables such as hardness, charges, nuclear repulsion energy and bond order in the different nuclear sectors have been used. PCA method has been successfully used in predicting the hyperconjugative interactions that play an important role in the conformational equilibrium between a given pair of conformers of 1,3-oxazines. The studied 1,3-oxazines belong to three different groups of structures having the heterocyclic ring as a common feature. The axial structures are stabilized by two-electron/two-orbital interactions, whereas the equatorial structures are believed to be stabilized by syn-1,3-diaxial and dipole-dipole interactions

Keywords : PCA Analysis; Oxazines; Abinitio Methods.

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