Polyhedral boron nitride molecules |
| |
Authors: | L. V. Stankevich A. L. Chistyakov E. G. Gal'pern |
| |
Affiliation: | (1) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation |
| |
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. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1712–1714, October, 1993. |
| |
Keywords: | boron nitrides allotropy MNDO calculations carbon clusters |
本文献已被 SpringerLink 等数据库收录! |
|