Email this article Hexahydropyrimidin-2-one in nanotubes: Structural changes 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 87, No 7 (2017)
- Pages: 1461-1465
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/220621
- DOI: https://doi.org/10.1134/S1070363217070039
- ID: 220621
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Abstract
Investigation of conformational transformations of hexahydropyrimidin-2-one in the cavity of nanotubes with chirality indices (5,5) and (8,0) using DFT-method PBE/3ζ has shown that the encapsulated heterocyclic system has shortened С–N bonds, elongated С=О bond, bears an electric charge and is characterized by an increased potential barrier of interconversion as compared to the free molecule. In the case of (4,4) nanotube, a virtual reaction of the molecule in the cavity with the carbon atoms of the nanotube occurs.
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, 450000; Ufa
