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Polyhedral boron nitride molecules

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Abstract

The geometrical and electronic structures of two isomers (1 and2) of the polyhedral boron nitride molecule, B12N12, have been calculated using the MNDO method. Structure1 having the form of a truncated octahedron is more energetically preferable (ΔH f 0=−128 kcal mol−1) than isomer2, which hasC 6v symmetry. The equilibrium geometries of the N6B6(CH2)6 isomers (3 and4), which simulate fragments of structure2, have been calculated. The stabilization mechanism of the N6 nitrogen cluster (hexaazabenzene) in polyhedral structures is discussed. The parameters calculated for molecules1 and2 have been correlated with the corresponding characteristics of their carbon analogs.

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Authors and Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813, Moscow, Russian Federation

    L. V. Stankevich, A. L. Chistyakov & E. G. Gal'pern

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  1. L. V. Stankevich
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  2. A. L. Chistyakov
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  3. E. G. Gal'pern
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1712–1714, October, 1993.

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Stankevich, L.V., Chistyakov, A.L. & Gal'pern, E.G. Polyhedral boron nitride molecules. Russ Chem Bull 42, 1634–1636 (1993). https://doi.org/10.1007/BF00697028

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