C6h-Hexa-azahexaborine, [(CH)BN]6: structure and magnetic properties of a proposed 18-electron aromatic ring

文献情報

出版日 2001-08-23

DOI 10.1039/B103929F

インパクトファクター 3.676

著者

A. Soncini, P. W. Fowler, I. Černušak, E. Steiner

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要旨

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** basis. On this magnetic criterion C6h-hexa-azahexaborine can be predicted to be an aromatic system.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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