Russian Journal of Organic Chemistry

, Volume 50, Issue 10, pp 1534–1539 | Cite as

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

Article

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.

Keywords

Fullerene Imaginary Frequency Pentacene Conformational Behavior Conformational Equilibrium 

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Copyright information

© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

  1. 1.Ufa State Aviation Technical UniversityUfaBashkortostan, Russia

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