Connecting and combining rules of aromaticity: towards a unified theory of aromaticity
dc.contributor.author
dc.date.accessioned
2019-07-09T08:45:16Z
dc.date.available
2021-04-07T08:03:01Z
dc.date.issued
2019-07-01
dc.identifier.uri
dc.description.abstract
Most of the archetypal aromatic compounds present high symmetry and have degenerate highest-occupied molecular orbitals. These orbitals can be fully occupied resulting in a closed-shell structure or can be same-spin half-filled. This closed-shell or same-spin half-filled electronic structure provides an extra stabilisation and it is the origin of several rules of aromaticity such as the Hückel 4N+2 rule, the lowest-lying triplet excited state 4N Baird rule, the 4N rule in Möbius-type conformation, the 4N+2 Wade-Mingos rule in closo boranes or the 2(N+1)2 Hirsch rule in spherical aromatic species. Combinations of some of these rules of aromaticity can be found in some particular species. Examples of these combinations will be discussed and the validity of some of these rules will be assessed. Moreover, it is possible to establish connections with some of these rules of (anti)aromaticity and, therefore, they can be partially generalised, which represents a step forward to a future unified theory of aromaticity
dc.description.sponsorship
Financial support from the Spanish Ministry of Economy and Competitiveness (MINECO) (Project No. CTQ2017-85341-P)
and the DIUE of the Generalitat de Catalunya (Project No. 2017SGR39 and ICREA Academia 2014 to M.S.) is acknowledged. The EU under the FEDER grant UNGI10-4E-801 has also funded this research
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P/ES/AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION/
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Vesrió postprint del document publicat a: https://doi.org/10.1002/wcms.1404
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© WIRES Computational Molecular Science, 2019, vol. 9, núm. 4, p. e1404
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Solà i Puig, Miquel 2019 Connecting and combining rules of aromaticity: towards a unified theory of aromaticity WIRES Computational Molecular Science 9 4 e1404
dc.subject
dc.title
Connecting and combining rules of aromaticity: towards a unified theory of aromaticity
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
2020-07-01T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2020-07-31
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
030017
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1759-0884