Email this article 1,1,1-Trifluoroethane encapsulated in fullerenes: Structural and conformational features
- Authors: Kuznetsov V.V.1,2
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Affiliations:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Issue: Vol 53, No 3 (2017)
- Pages: 449-453
- Section: Article
- URL: https://journals.rcsi.science/1070-4280/article/view/215979
- DOI: https://doi.org/10.1134/S1070428017030228
- ID: 215979
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Abstract
DFT PBE/3ζ study of the structure and conformations of 1,1,1-trifluoroethane molecule encapsulated in fullerenes C60 and C80, as well as in their analogs with boron–nitrogen units, showed that the encapsulated molecule is characterized by shortened C–C bond, negative charge, and considerably increased barrier to rotation about the carbon–carbon bond. All mentioned effects diminish in the case of C60 doped with boron and nitrogen atoms.
About the authors
V. V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Author for correspondence.
Email: kuzmaggy@mail.ru
Russian Federation, ul. K. Marksa 12, Ufa, Bashkortostan, 450000; ul. Kosmonavtov 1, Bashkortostan, Ufa, 450062
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