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2004
Theory
C 1000
52- 002
Electron-Deficient Bonding in Rhomboid Rings. — The nature of bonding in
Na3B20 and β-SiB3 exhibiting rhomboid substructures is characterized by extended
Hueckel and DFT calculations at the B3LYP/6-31G* level of theory. Four skeletal
molecular orbitals are primarily responsible for keeping the B4 skeleton together. As a
subunit in a macropolyhedral environment (rhombo-B4) such an arrangement deviates
from Wade's rule by three electron pairs. It is suggested that in Na3B20, where the rhombo-B4 unit forms linear chains fusing closo-B7 units, one more electron per formula unit
is required for optimal bonding and explaining the observed insulating behavior. —
(BALAKRISHNARAJAN, M. M.; HOFFMANN*, R.; J. Am. Chem. Soc. 126 (2004)
40, 13119-13131; Dep. Chem. Chem. Biol., Cornell Univ., Ithaca, NY 14853, USA;
Eng.) — W. Pewestorf
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