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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- 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.E. G. Mazitova, A. E. Kuramshina, and V.V. Kuznetsov, Zh. Org. Khim., 40, 615 (2004).Google Scholar
- 3.A. E. Kuramshina, S. A. Bochkor, and V. V. Kuznetsov, Bashkir. Khim. Zh., 11, 81 (2004).Google Scholar
- 4.A. E. Kuramshina, S. A. Bochkor, and V. V. Kuznetsov, Zhur. Org. Khim., 42, 629 (2006).Google Scholar
- 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.HyperChem 7.01. Trial version, www.hyper.com
- 9.V. J. Orville-Thomas, (editor), Internal Vibration of Molecules [Russian translation], Mir, Moscow (1977), 352.Google Scholar