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. Kuznetsov

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 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    D. L. Rakhmankulov, R. A. Karakhanov, S. S. Zlotskii, A. M. Syrkin, E. A. Kantor, and U. B. Imashev, Summary of Science and Technology. Technology of Organic Substances. Vol. 5. Chemistry and Technology of 1,3-Dioxoacycloalkanes [in Russian], VINITI, Moscow, 1979.Google Scholar
  2. 2.
    E. G. Mazitova, A. E. Kuramshina, and V.V. Kuznetsov, Zh. Org. Khim., 40, 615 (2004).Google Scholar
  3. 3.
    A. E. Kuramshina, S. A. Bochkor, and V. V. Kuznetsov, Bashkir. Khim. Zh., 11, 81 (2004).Google Scholar
  4. 4.
    A. E. Kuramshina, S. A. Bochkor, and V. V. Kuznetsov, Zhur. Org. Khim., 42, 629 (2006).Google Scholar
  5. 5.
    G. D. Smith, R. L. Jaffe, and Do. Y. Yoon, Chem. Phys. Lett., 289, 480 (1998).CrossRefGoogle Scholar
  6. 6.
    F. Freeman and K. Uyen Do, J. Mol. Struct. (Theochem.), 557, 43 (2002).CrossRefGoogle Scholar
  7. 7.
    A. Kh. Mamleev, L. N. Gunderova, R. V. Galleev, A. A. Shapkin, M. G. Faizullin, N. V Gorbunova, D. V. Shornikov, and E. A. Kantor, Zh. Strukt. Khim., 48, 501 (2007).Google Scholar
  8. 8.
    HyperChem 7.01. Trial version,
  9. 9.
    V. J. Orville-Thomas, (editor), Internal Vibration of Molecules [Russian translation], Mir, Moscow (1977), 352.Google Scholar

Copyright information

© Springer Science+Business Media, Inc. 2009

Authors and Affiliations

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

Personalised recommendations