Hydrazine: Structural features and conformational preference 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 86, No 9 (2016)
- Pages: 2000-2007
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216103
- DOI: https://doi.org/10.1134/S1070363216090048
- ID: 216103
Cite item
Abstract
Investigation of structural features and conformational transformations of the hydrazine molecule in open single walled carbon nanotubes using the hybrid DFT method PBE/3ζ revealed in most cases the contraction of the N–N bond length, decrease in its order, generation of a positive or negative charge on the encapsulated molecule and a substantial decrease in the rotation barrier about the N–N bond caused by stabilization of the local maximum (anti-form) apparently, due to attenuation of the hyperconjugation effect in the hydrazine molecule. In one of clusters this form becomes the global minimum on the potential energy surface.
Keywords
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
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