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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

© Chemical Communications, 2011, vol. 47, núm. 42, p. 11647-11649

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
Citation: 015419
ISSN: 1359-7345 (versió paper)
1364-548X (versió electrònica)
Document access: http://hdl.handle.net/10256/11422
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: MEC/PN 2009-2011/CTQ2008-03077/BQU
MEC/PN 2009-2011/CTQ2008-06532/BQU
MICINN/PN 2012-2014/CTQ2011-23156
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c1cc14958j
Articles publicats (D-Q)
Is part of: © Chemical Communications, 2011, vol. 47, núm. 42, p. 11647-11649
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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