Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 3, Issue 18, Pages 3920-3923Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b103929f
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Heterocycles [(CH)BN](n), formally derived by insertion of a BN pair in the same sense on each edge of a (CH), ring, obey an n = (4m + 2) rule for closed n shells. The case n = 6 leads to a molecule with a planar geometry at the B3LYP/6-31G** level and a significant continuous diatropic ring current according to a distributed gauge calculation at the CHF level in the 6-31G** basis. On this magnetic criterion C-6h-hexa-azahexaborine can be predicted to be an aromatic system.
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