Chemistry of Heterocyclic Compounds

, Volume 45, Issue 5, pp 536–538 | Cite as

Conformational isomerization of 4-methyl-1,3-dioxane

  • A. E. Kuramshina
  • S. A. Bochkor
  • V. V. KuznetsovEmail author

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.


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


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Copyright information

© Springer Science+Business Media, Inc. 2009

Authors and Affiliations

  • A. E. Kuramshina
    • 1
  • S. A. Bochkor
    • 1
  • V. V. Kuznetsov
    • 2
    Email author
  1. 1.Ufa State Petroleum Technical UniversityUfaRussia
  2. 2.Institute of Molecules and Crystals PhysicsUfa Scientific Center of the Russian Academy of SciencesUfaRussia

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