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Conformational Analysis of Fluoroethane in Nanotubes

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Abstract

Conformational analysis of a fluoroethane molecule encapsulated in single-walled carbon nanotubes at the DFT PBE/3ζ level of theory showed that the force field of the nanotube considerably reduces the potential barrier to internal rotation about the C–C bond due to increase of the relative stability of the eclipsed or closely related pseudo-staggered conformer, which in some cases correspond to the energy minima. This is accompanied by shortening of the C–C and C–F bonds and appearance of an electric charge on the encapsulated molecule.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, Bashkortostan, 450008, Russia

    V. V. Kuznetsov

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

    V. V. Kuznetsov

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

Additional information

Original Russian Text © V.V. Kuznetsov, 2018, published in Zhurnal Organicheskoi Khimii, 2018, Vol. 54, No. 4, pp. 640–646.

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Kuznetsov, V.V. Conformational Analysis of Fluoroethane in Nanotubes. Russ J Org Chem 54, 644–651 (2018). https://doi.org/10.1134/S1070428018040218

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