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Conformational analysis of 3-methyltetrahydro-1,3-oxazine

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Abstract

Conformational analysis of 3-methyltetrahydro-1,3-oxazine has been performed using HF/6-31G(d), PBE/3z, and RI-MP2/λ2 simulation approximations. The potential energy surface contains eight minima. Interconversion of the axial and equatorial chair conformers (main minima) occurs via several independent pathways involving six twist forms. The preferred path presumes direct chair-chair transition via pyramidal inversion of the nitrogen atom.

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Authors and Affiliations

  1. Ufa State Petroleum Technological University, Ufa, Russia

    A. A. Akhmetgareev, S. A. Bochkor & V. V. Kuznetsov

  2. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, 450000, Russia

    V. V. Kuznetsov

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  1. A. A. Akhmetgareev
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  2. S. A. Bochkor
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  3. V. V. Kuznetsov
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Correspondence to V. V. Kuznetsov.

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Original Russian Text © A.A. Akhmetgareev, S.A. Bochkor, V.V. Kuznetsov, 2014, published in Zhurnal Obshchei Khimii, 2014, Vol. 84, No. 10, pp. 1645–1651.

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Akhmetgareev, A.A., Bochkor, S.A. & Kuznetsov, V.V. Conformational analysis of 3-methyltetrahydro-1,3-oxazine. Russ J Gen Chem 84, 1924–1929 (2014). https://doi.org/10.1134/S1070363214100107

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  • DOI: https://doi.org/10.1134/S1070363214100107

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