Email this article Dimethyl ether in nanotubes: Structural variations and conformational preferences
- 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 12 (2016)
- Pages: 1835-1841
- Section: Article
- URL: https://bakhtiniada.ru/1070-4280/article/view/215523
- DOI: https://doi.org/10.1134/S1070428016120216
- ID: 215523
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Abstract
DFT quantum chemical calculations with the Perdew–Burke–Ernzerhof (PBE) hybrid functional and triple-zeta (3ζ) basis set showed that the molecule of dimethyl ether encapsulated in model single-walled carbon nanotubes notably changes its structural and conformational parameters: the C–O bonds shorten, the COC bond angle increases, and new stable conformers nonexistent for the free ether appear. Decrease of the nanotube diameter is accompanied by increase of its force field effect on the encapsulated molecule.
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, Bashkortostan, 450008; ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062
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