CONFORMATIONAL ISOMERIZATION OF 4-METHYL-1,3-DIOXANE

Authors

  • А. Е. Курамшина Ufa State Petroleum Technical University, Ufa 450062
  • С. А. Бочкор Ufa State Petroleum Technical University, Ufa 450062
  • В. В. Кузнецов Institute of Molecules and Crystals Physics, Ufa Scientific Center of the Russian Academy of Sciences, Ufa 450075

DOI:

https://doi.org/10.1007/6718

Keywords:

4-methyl-1, 3-dioxane, quantum chemistry, conformer, conformational equilibrium, chair form, potential energy surface

Abstract

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.

How to Cite
Kuramshina, A. E.; Bochkor, S. A.; Kuznetsov, V. V.  Chem. Heterocycl. Compd. 2009, 45, 536. [Khim. Geterotsikl. Soedin. 2009, 686.]

For this article in the English edition see DOI 10.1007/s10593-009-0300-0


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Published

2022-04-13

Issue

No. 5 (2009)

Section

Original Papers