Email this article Conformational analysis of 1,3-dioxane in nanotubes
- Authors: Kuznetsov V.V.1,2
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Affiliations:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Issue: Vol 52, No 11 (2016)
- Pages: 1686-1691
- Section: Article
- URL: https://journal-vniispk.ru/1070-4280/article/view/215332
- DOI: https://doi.org/10.1134/S1070428016110233
- ID: 215332
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Abstract
Computer simulation of conformational transformations of 1,3-dioxane molecule within model single-walled carbon nanotubes (hybrid DFT-method PBE/3ζ) showed that the nanosystem considerably affects the conformational equilibrium and the nature of the main minimum on PES, first of all, because of its diameter. The decrease in the latter led to unusual shift of the conformational equilibrium of 1,3-dioxane to the side of 2,5-twist-form.
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 Bashkortostan; Ufa, Bashkortostan
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