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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 1
BKCSDE 26(1)
January 20, 2005 

Structural and Bonding Trends among the B7C1 1-, B6C2, and B5C31+
Sung Soo Park
Density functional theory, Planar heptacoordinate boron, Nucleus-independent chemical shift
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 B7C11., B6C2, and B5C31+ 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 6 π 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 B7C11., B6C2, and B5C31+ combinations, the p-heptaB arrangements are the more stable than other type structures.
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