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Russian Chemical Bulletin

, Volume 42, Issue 10, pp 1634–1636 | Cite as

Polyhedral boron nitride molecules

  • L. V. Stankevich
  • A. L. Chistyakov
  • E. G. Gal'pern
General and Inorganic Chemistry

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.

Key words

boron nitrides allotropy MNDO calculations carbon clusters 

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Copyright information

© Plenum Publishing Corporation 1994

Authors and Affiliations

  • L. V. Stankevich
    • 1
  • A. L. Chistyakov
    • 1
  • E. G. Gal'pern
    • 1
  1. 1.A. N. Nesmeyanov Institute of Organoelement CompoundsRussian Academy of SciencesMoscowRussian Federation

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