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Conformational analysis of 4,4-dimethyl-1,3-dioxane

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Abstract

The potential energy surface of 4,4-dimethyl-1,3-dioxane molecule was analyzed in terms of the density functional theory at the PBE/cc-pVDZ and B3PW91/aug-cc-pVDZ levels. Eight energy minima were revealed with account taken of enantiomeric structures, the corresponding transition states were found, and the most probable chair-chair conformational isomerization pathways were proposed.

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Authors and Affiliations

  1. Ufa State Petroleum Technological University, ul. Kosmonavtov 1, Ufa, 450062, Bashkortostan, Russia

    M. G. Faizullin

  2. Institute of Molecules and Crystals Physics, Ufa Research Center, Russian Academy of Sciences, pr. Oktyabrya 71, Ufa, 450075, Bashkortostan, Russia

    M. G. Faizullin & A. Kh. Mamleev

Authors
  1. M. G. Faizullin
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  2. A. Kh. Mamleev
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Correspondence to M. G. Faizullin.

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Original Russian Text © M.G. Faizullin, A.Kh. Mamleev, 2011, published in Zhurnal Organicheskoi Khimii, 2011, Vol. 47, No. 3, pp. 451–453.

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Faizullin, M.G., Mamleev, A.K. Conformational analysis of 4,4-dimethyl-1,3-dioxane. Russ J Org Chem 47, 446–449 (2011). https://doi.org/10.1134/S1070428011030213

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  • DOI: https://doi.org/10.1134/S1070428011030213

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