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Conformational analysis of 1,3-oxathiane

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Abstract

Computer simulation of pathways of conformational isomerization of 1,3-oxathiane molecule carried out with the help of HF/6-31G(d), MP2.6-31G(d)/HF/6-31G(d), and PNE/3z quantum-chemical approximations showed that interconversion between the degenerate in energy chair conformers proceeds through seven independent pathways: directly and via six flexible forms. Potential energy surface contains eight minimum points including chair conformers and enantiomeric pairs of twist forms, and also five transition states, among them different modification of semi-chair, symmetric and unmmetrical boat. Molecular dynamics methods show that flexible forms at room temperature convert into one another and into the chair conformers.

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Authors and Affiliations

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

    V. V. Kuznetsov

  2. Ufa State Aviation Technical University, Ufa, Russia

    V. V. Kuznetsov

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  1. V. V. Kuznetsov
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Correspondence to V. V. Kuznetsov.

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Original Russian Text © V.V. Kuznetsov, 2012, published in Zhurnal Obshchei Khimii, 2012, Vol. 82, No. 5, pp. 764–769.

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Kuznetsov, V.V. Conformational analysis of 1,3-oxathiane. Russ J Gen Chem 82, 869–873 (2012). https://doi.org/10.1134/S1070363212050118

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