Hydrazine: Structural features and conformational preference in nanotubes
- Autores: Kuznetsov V.1,2
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Afiliações:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Edição: Volume 86, Nº 9 (2016)
- Páginas: 2000-2007
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216103
- DOI: https://doi.org/10.1134/S1070363216090048
- ID: 216103
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Resumo
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.
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Sobre autores
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Autor responsável pela correspondência
Email: kuzmaggy@mail.ru
Rússia, ul. K. Marksa 12, Ufa, 450000; Ufa