Email this article Cyclohexane in nanotubes: Direct chair–chair interconversion
- Authors: Kuznetsov V.V.1,2
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Affiliations:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Issue: Vol 87, No 11 (2017)
- Pages: 2558-2562
- Section: Article
- URL: https://bakhtiniada.ru/1070-3632/article/view/221560
- DOI: https://doi.org/10.1134/S1070363217110081
- ID: 221560
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Abstract
DFT PBE/3ζ study of conformational transformations of cyclohexane inside nanotubes with chirality indices of (8,0) and (5,5) showed that the encapsulated molecule is characterized by shortened C–C bonds, some electric charge, and reduced barrier to chair–chair interconversion in comparison to the free molecule. Unlike free cyclohexane, no twist conformer as intermediate minimum on the potential energy surface was localized for the encapsulated molecule.
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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, 450008; ul. Kosmonavtov 1, Ufa, 450062
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