DUGiDocsA Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds
dc.contributor.author
dc.date.accessioned
2015-10-06T07:12:50Z
dc.date.available
2016-10-22T03:00:05Z
dc.date.issued
2015
dc.identifier.issn
1477-9226
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dc.description.abstract
In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic and become increasingly aromatic upon addition of electrons. Effects of the ring substituents on the degree of (anti) aromaticity are discussed together with differences in the two theoretical methods, which are on the one hand based on magnetic (NICS) and on the other hand based on electronic criteria (MCI)
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8 p.
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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/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
AGAUR/2009-2014/2009 SGR-637
AGAUR/2014-2016/2014 SGR-931
info:eu-repo/grantAgreement/MINECO//CTQ2013-41236-ERC/ES/UNA NUEVA ESTRATEGIA EN DFT: FUNCIONALES HIBRIDOS ADAPTADOS A LA CORRELACION ELECTRONICA/
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Versió postprint del document publicat a: http://dx.doi.org/10.1039/c4dt03445g
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© Dalton Transactions, 2015, vol. 44, núm. 39, p. 6740-6747
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Jiménez Halla, José Óscar Carlos Matito i Gras, Eduard Solà i Puig, Miquel Braunschweig, Holger Hörl, Christian Krummenacher, Ivo Wahler, Johannes 2015 A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds Dalton Transactions 44 39 6740 6747
dc.subject
dc.title
A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
12 mesos
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2016-10-21
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/294240/EU/Development of new non-empirical DFT functionals./NEWDFTFUNCT
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
023603
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1477-9234