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Title: Huckel's rule of aromaticity categorizes aromatic closo boron hydride clusters
Author: Poater i Teixidor, Jordi
Solà, Miquel
Viñas, Clara
Teixidor, Francesc
Keywords: Compostos aromàtics
Estructura química
Aromatic compounds
Chemical structure
Issue Date: 23-May-2016
Publisher: Wiley-VCH
Abstract: A direct connection is established between three-dimensional aromatic closo boron hydride clusters and planar aromatic [n] annulenes for medium and large boron clusters. In particular, the results prove the existence of a link between the two-dimensional Huckel rule, as followed by aromatic [n] annulenes, and Wade-Mingos' rule of three-dimensional aromaticity, as applied to the aromatic [BnHn](2-) closo boron hydride clusters. The closo boron hydride clusters can be categorized into different series, according to the n value of the Huckel (4n+2) pi rule. The distinct categories studied in this work correspond to n=1, 2, and 3. Each category increases in geometrical difficulty but, more importantly, it is possible to associate each category with the number of pentagonal layers in the structure perpendicular to the main axis. Category 1 has one pentagonal layer, category 2 has two, and category 3 has three.
Note: Versió postprint del document publicat a:
It is part of: Chemistry-A European Journal, 2016, vol. 22, num. 22, p. 7437-7443
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ISSN: 0947-6539
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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