Conformational isomerization of 4-methyl-1,3-dioxane |
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| Authors: | A E Kuramshina S A Bochkor V V Kuznetsov |
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| Institution: | (1) Institute of Molecules and Crystals Physics, Ufa Research Center of the Russian Academy of Sciences, Prospekt Oktyabrya, 71, Ufa, 450034, Russia;(2) Ufa State Petroleum Technological Institute, 1 Kosmonavtov Str., Ufa, 450062, Russia |
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| 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. |
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