Hückel's Rule of Aromaticity Categorizes Aromatic Closo Boron Hydride Clusters
dc.contributor.author
dc.date.accessioned
2016-06-07T08:32:17Z
dc.date.available
2017-05-23T03:00:06Z
dc.date.issued
2016-05-23
dc.identifier.issn
0947-6539
dc.identifier.uri
dc.description.abstract
A direct connection is established between tridimensional aromatic closo boron hydride clusters and planar aromatic [n]annulenes for medium and large size boron clusters. In particular, our results prove the existence of a link between the two-dimensional Hückel rule followed by aromatic [n]-annulenes and Wade-Mingos' rule of three-dimensional aromaticity applied to the aromatic [BnHn]2- closo boron hydride clusters. Our results show that closo boron hydride clusters can be categorized into different series according to the n value of the Hückel (4n+2) rule. The distinct categories studied in this work correspond to values of 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
dc.description.sponsorship
This work has been supported by the Ministerio de Economía y Competitividad (MINECO) of Spain (Projects CTQ2014-54306-P and CTQ2013-44670-R) and the Generalitat de Catalunya (projects 2014SGR931 and 2014SGR149, Xarxa de Referència en Química Teòrica i Computacional, and ICREA Academia 2014 prize for M.S.). The EU under the FEDER grant UNGI10-4E-801 (European Fund for Regional Development) has also funded this research
dc.format.extent
7 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley-VCH Verlag
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
AGAUR/2014-2016/2014 SGR-931
AGAUR/2014-2016/2014 SGR-149
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Versió postprint del document publicat a: http://dx.doi.org/10.1002/chem.201600510
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© Chemistry-A European Journal, 2016, vol. 22, núm. 22, p. 7437-7443
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Poater i Teixidor, Jordi Solà i Puig, Miquel Viñas, Clara Teixidor, Francesc 2016 Hückel's Rule of Aromaticity Categorizes Aromatic Closo Boron Hydride Clusters Chemistry-A European Journal 22 22 7437 7443
dc.subject
dc.title
Hückel's Rule of Aromaticity Categorizes Aromatic Closo Boron Hydride Clusters
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
025227
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1521-3765