1,3-Dioxa-2-silacyclohexane in nanotubes: Conformational transformations and structural features
- 作者: Bochkor S.1, Kuznetsov V.1,2
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隶属关系:
- Ufa State Petroleum Technological University
- Ufa State Aviation Technical University
- 期: 卷 86, 编号 6 (2016)
- 页面: 1300-1305
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215261
- DOI: https://doi.org/10.1134/S107036321606013X
- ID: 215261
如何引用文章
详细
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.
作者简介
S. Bochkor
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
俄罗斯联邦, Ufa
V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
编辑信件的主要联系方式.
Email: kuzmaggy@mail.ru
俄罗斯联邦, Ufa; ul. K. Marksa 12, Ufa, 450008