No abstract

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.The interest in 1,3-dioxane, connected with its characteristic structure, chemical behavior, and a complex of practically applicable properties [1], provides an urgency for the study of the potential energy surface of the molecule of these compounds by computer modeling [2][3][4][5][6][7]. The present work is associated with an investigation of the means of conformational isomerization of 4-methyl-1,3-dioxane using an empirical method (MM + ) and also nonempirical methods (STO-3G, 3-21G, 6-31-G(d), and 6-31G(dp)) within the limits of the Hartree-Fock quantum-chemical approximation under conditions for modeling the behavior of the molecule in the gas phase within the limits of the HyperChem program [8].It is known that the principal minimum on the potential energy surface of 1,3-dioxanes corresponds to the chair conformer with the equatorial orientation of the axial substituent (Ke). 1 H NMR Spectroscopic data show unambiguously the existence of the 4-methyl-1,3-dioxane molecule at room temperature predominantly in the Ke form with sufficiently large free conformational energy of the methyl group [9]. O O Me O O Me G 0 2.7-3.4 kcal/mol ∆ Ke Ka

No abstract

No abstract

No abstract