Conformational behavior of 1,1,1-trifluoroethane in nanotubes |
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| Authors: | V. V. Kuznetsov |
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| Affiliation: | 1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, 450000, Bashkortostan, Russia
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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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