Hydrazine: Structural features and conformational preference in nanotubes
- 作者: Kuznetsov V.1,2
-
隶属关系:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- 期: 卷 86, 编号 9 (2016)
- 页面: 2000-2007
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216103
- DOI: https://doi.org/10.1134/S1070363216090048
- ID: 216103
如何引用文章
详细
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.
作者简介
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
编辑信件的主要联系方式.
Email: kuzmaggy@mail.ru
俄罗斯联邦, ul. K. Marksa 12, Ufa, 450000; Ufa
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