Email this article 1,3-Dioxa-2-silacyclohexane in nanotubes: Conformational transformations and structural features
- Authors: Bochkor S.A.1, Kuznetsov V.V.1,2
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Affiliations:
- Ufa State Petroleum Technological University
- Ufa State Aviation Technical University
- Issue: Vol 86, No 6 (2016)
- Pages: 1300-1305
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215261
- DOI: https://doi.org/10.1134/S107036321606013X
- ID: 215261
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Abstract
Using the hybrid DFT method PBE/3ζ conformational transformations of 1,3-dioxa-2-silacyclohexane in the model one-layer carbon nanotubes were investigated. It was found that the effect of the nanotube force field results in shortening of the Si–O bond distances, decrease in the OSiO bond angle and increase in the interconversion barrier between the chair or semi-chair forms, as well as in appearing of the negative charge on the encapsulated molecule.
About the authors
S. A. Bochkor
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
V. V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Author for correspondence.
Email: kuzmaggy@mail.ru
Russian Federation, Ufa; ul. K. Marksa 12, Ufa, 450008
