Heterocycles [(CH)BN]n, formally derived by insertion of a BN pair in the same sense on each edge of a (CH)n ring, obey an n = (4m + 2) rule for closed π 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*7z.ast; basis. On this magnetic criterion C6h-hexa-azahexaborine can be predicted to be an aromatic system.
C6h-hexa-azahexaborine, [(CH)BN]6: Structure and magnetic properties of a proposed 18-electron aromatic ring
Soncini A.;
2001
Abstract
Heterocycles [(CH)BN]n, formally derived by insertion of a BN pair in the same sense on each edge of a (CH)n ring, obey an n = (4m + 2) rule for closed π 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*7z.ast; basis. On this magnetic criterion C6h-hexa-azahexaborine can be predicted to be an aromatic system.File in questo prodotto:
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