Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Structural and Bonding Trends among the B7C11-,B6C2, and B5C31+

  • Park, Sung-Soo (Department of Physics, Atmospheric Sciences, and General Science, Jackson State University)
  • Published : 2005.01.20
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Abstract

Equilibrium geometries, electronic structures, and energies of borocarbon clusters (binary compounds of carbon and boron), an unexplored class of molecules with highly unusual characteristics and potential for further development, have been investigated by means of B3LYP/6-311+G$^*$ density functional theory computations. A large number of B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ clusters with planar and non-planar monocyclic and polycyclic rings, as well as cage structures, have been systematically studied. Unexpectedly, planar forms are predicted not only to be the most stable structures, but also, in many cases, to have unprecedented planar heptacoordinate boron (p-heptaB) and planar heptacoordinate carbon (p-heptaC) arrangements. All these pheptaB and p-heptaC have 6π electrons and are aromatic according to the nucleus independent chemical shift (NICS). This novel bonding pattern is analyzed in terms of natural bond orbital (NBO) analysis. For virtually all possible B$_7$C${_1}^{1-}$, B$_6C_2$, and B$_5C_{3}\,^{1+}$ combinations, the p-heptaB arrangements are the more stable than other type structures.

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References

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