Abstract
The conformational isomerization of cis- and trans-isomers of 2,5-dimethyl-1,3-dioxane was investigated by means of ab initio RHF//6-31G(d) and PBE//ccpVDZ quantum-chemical methods. It has been shown that in comparison with cis-form the potential energy surface of trans-isomer has a less number of stationary points and includes the main minimum belonging to the diequatorial chair form. In the case of cisisomer the main minimum corresponds to the C 2e5a chair form. The values of potentional barriers of conformational isomerization were also determined. On the basis of experimental (NMR 1H) and theoretical vicinal coupling constants we determine the value ΔG 0 of chair-chair inversion for the trans-isomer molecule.
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