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Ammonia Borane in Nanotubes: The Preference of Eclipsed Conformation

  • Theoretical Inorganic Chemistry
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Abstract

The DFT PBE/3ζ modeling of conformational transformations of an ammonia borane molecule BH3 ← NH3 in model single-layer carbon nanotubes indicates an unusual shift of conformational equilibrium to the eclipsed form. In cluster, the В ← N coordination bond demonstrates a noticeable decrease in length and an increase in its order. The increasing diameter of nanoobject weakens the observed effects and shifts conformation equilibrium to the staggered conformer.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, Ufa, 450008, Russia

    V. V. Kuznetsov

  2. Ufa State Petroleum Technological University, Ufa, 450062, Russia

    V. V. Kuznetsov

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

Additional information

Original Russian Text © V.V. Kuznetsov, 2018, published in Zhurnal Neorganicheskoi Khimii, 2018, Vol. 63, No. 8, pp. 1036–1042.

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Kuznetsov, V.V. Ammonia Borane in Nanotubes: The Preference of Eclipsed Conformation. Russ. J. Inorg. Chem. 63, 1069–1075 (2018). https://doi.org/10.1134/S0036023618080120

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  • DOI: https://doi.org/10.1134/S0036023618080120

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