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Hydrazine: Structural features and conformational preference in nanotubes

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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.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, 450000, Russia

    V. V. Kuznetsov

  2. Ufa State Petroleum Technological University, Ufa, Russia

    V. V. Kuznetsov

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  1. V. V. Kuznetsov
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Correspondence to V. V. Kuznetsov.

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Original Russian Text © V.V. Kuznetsov, 2016, published in Zhurnal Obshchei Khimii, 2016, Vol. 86, No. 9, pp. 1429–1437.

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Kuznetsov, V.V. Hydrazine: Structural features and conformational preference in nanotubes. Russ J Gen Chem 86, 2000–2007 (2016). https://doi.org/10.1134/S1070363216090048

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