Мақаланы E-mail арқылы жіберу 1,1,1-Trifluoroethane encapsulated in fullerenes: Structural and conformational features
- Авторлар: Kuznetsov V.V.1,2
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Мекемелер:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Шығарылым: Том 53, № 3 (2017)
- Беттер: 449-453
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-4280/article/view/215979
- DOI: https://doi.org/10.1134/S1070428017030228
- ID: 215979
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Аннотация
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.
Авторлар туралы
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Хат алмасуға жауапты Автор.
Email: kuzmaggy@mail.ru
Ресей, ul. K. Marksa 12, Ufa, Bashkortostan, 450000; ul. Kosmonavtov 1, Bashkortostan, Ufa, 450062
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