Conformational isomerization of 4-methyl-1,3-dioxane
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The whole possible course of conformational isomerization of 4-methyl-1,3-dioxane has been established using empirical (MM+) and nonempirical [STO-3G, 3-21G, 6-31G(d) and 6-31G(d,p)] approximations within the limits of the Hartree-Fock method. It was shown that the potential energy surface of this compound contains a principal (equatorial chair conformer) and local minima corresponding to the axial chair conformer and series flexible forms.
Keywords4-methyl-1,3-dioxane quantum chemistry conformer conformational equilibrium chair form potential energy surface
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