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Conformational behavior of 1,1,1-trifluoroethane in nanotubes

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Abstract

According to DFT PBE/3z calculations, conformational transformations of 1,1,1-trifluoroethane molecule in model single-walled carbon nanotubes are determined primarily by the diameter of the latter. Reduction of the nanotube diameter is accompanied by displacement of the conformational equilibrium toward the eclipsed structure.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, 450000, Bashkortostan, 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, 2014, published in Zhurnal Organicheskoi Khimii, 2014, Vol. 50, No. 10, pp. 1544–1549.

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Kuznetsov, V.V. Conformational behavior of 1,1,1-trifluoroethane in nanotubes. Russ J Org Chem 50, 1534–1539 (2014). https://doi.org/10.1134/S1070428014100200

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  • DOI: https://doi.org/10.1134/S1070428014100200

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