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Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule

4N Baird’s rule represented the extension of Hückel’s 4N + 2 rule to triplet state systems. In this work we extend the 2(N + 1)2 Hirsch rule for spherical aromatic species to open-shell spherical compounds and we provide evidence that those spherical species having a same-spin half-filled last energy level with the rest of the levels being fully-filled, i.e., those having 2N2 + 2N + 1 electrons and S = N +1/2 , are aromatic

We thank the Spanish MICINN (CTQ2008-03077/BQU, CTQ2008-06532/BQU, CTQ2011-23156, Ramon y Cajal contract), the Catalan DIUE (2009SGR637, 2009SGR528, ICREA Academia 2009 prize), CESCA and BSC

Royal Society of Chemistry (RSC)

Manager: Ministerio de Ciencia e Innovación (Espanya)
Ministerio de Educación y Ciencia (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Poater i Teixidor, Jordi
Solà i Puig, Miquel
Date: 2011
Abstract: 4N Baird’s rule represented the extension of Hückel’s 4N + 2 rule to triplet state systems. In this work we extend the 2(N + 1)2 Hirsch rule for spherical aromatic species to open-shell spherical compounds and we provide evidence that those spherical species having a same-spin half-filled last energy level with the rest of the levels being fully-filled, i.e., those having 2N2 + 2N + 1 electrons and S = N +1/2 , are aromatic
We thank the Spanish MICINN (CTQ2008-03077/BQU, CTQ2008-06532/BQU, CTQ2011-23156, Ramon y Cajal contract), the Catalan DIUE (2009SGR637, 2009SGR528, ICREA Academia 2009 prize), CESCA and BSC
Format: application/pdf
Document access: http://hdl.handle.net/10256/11422
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1039/c1cc14958j
info:eu-repo/semantics/altIdentifier/issn/1359-7345
info:eu-repo/semantics/altIdentifier/eissn/1364-548X
info:eu-repo/grantAgreement/MICINN//CTQ2008-03077/ES/CLUSTERES METALICOS Y SEMIMETALICOS. ESTUDIOS DE AROMATICIDAD Y REACTIVIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2008-06532/ES/REACTIVIDAD Y ENLACE QUIMICO EN BIOMEDICINA Y QUIMICA (BIO)INORGANICA/
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
Rights: Tots els drets reservats
Subject: Aromaticitat (Química)
Aromaticity (Chemistry)
Title: Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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