Enviar artigo por via de e-mail Cyclohexane in nanotubes: Direct chair–chair interconversion
- Autores: Kuznetsov V.1,2
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Afiliações:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Edição: Volume 87, Nº 11 (2017)
- Páginas: 2558-2562
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/221560
- DOI: https://doi.org/10.1134/S1070363217110081
- ID: 221560
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Resumo
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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Sobre autores
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Autor responsável pela correspondência
Email: kuzmaggy@mail.ru
Rússia, ul. K. Marksa 12, Ufa, 450008; ul. Kosmonavtov 1, Ufa, 450062
