Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li-C and Be-Si, S = 0-3, and q = −2 to +4)
dc.contributor.author
dc.date.accessioned
2016-02-23T12:08:39Z
dc.date.available
2016-02-23T12:08:39Z
dc.date.issued
2016
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1463-9076
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dc.description.abstract
It is generally observed that quintessential aromatic compounds have delocalised electronic configurations that are of closed-shells or open-shells half-filled with the same spin electrons. Guided by this property, we search for aromatic octahedral clusters of the type X6q (X = Li–C and Be–Si, q = −2 to +4) in 2S+1A1g electronic states with spin multiplicities ranging from the singlet to the septet. With some exceptions, we find that closed-shells or open-shells half-filled with same spin electron systems have large multicentre indices and negative NICS values that are characteristic patterns of aromatic compounds. Our results confirm the existence of octahedral aromaticity but do not allow us to define a general rule for octahedral aromaticity because the ordering of molecular orbitals does not remain the same for different octahedral clusters
dc.description.sponsorship
This work has been supported by the Ministerio de Economía y Competitividad (MINECO) of Spain (Project CTQ2014-54306-P)
and the Generalitat de Catalunya (project 2014SGR931, Xarxa de Referència en Química Teòrica i Computacional, ICREA Academia 2014 prize for M. S., and grant No. 2014FI_B 00429 to O.E.B.). F. F. acknowledges financial support of the Beatriu
de Pinós programme from AGAUR for the postdoctoral grants BP_A_00339 and BP_A2_00022. The EU under the FEDER grant UNGI10-4E-801 (European Fund for Regional Development) has also funded this research. J. P. thanks the National Research School Combination – Catalysis (NRSC-C), and The Netherlands Organization for Scientific Research (NWO/CW and NWO/NCF)
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
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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/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1039/C5CP07011B
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© Physical Chemistry Chemical Physics, 2016, vol. 18, p. 11700-11706
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Articles publicats (D-Q)
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Tots els drets reservats
dc.title
Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li-C and Be-Si, S = 0-3, and q = −2 to +4)
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
024203
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dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084