Quantifying Aromaticity with Electron Delocalisation Measures
dc.contributor.author
dc.date.accessioned
2015-10-06T07:43:26Z
dc.date.available
2016-09-22T03:00:05Z
dc.date.issued
2015
dc.identifier.issn
0306-0012
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dc.description.abstract
Aromaticity cannot be measured directly by any physical or chemical experiment because it is not a well-defined magnitude. Its quantification is done indirectly from the measure of different properties that are usually found in aromatic compounds such as bond length equalisation, energetic stabilisation, and particular magnetic behaviour associated with induced ring currents. These properties have been used to set up the myriad of structural-, energetic-, and magnetic-based indices of aromaticity known to date. The cyclic delocalisation of mobile electrons in two or three dimensions is probably one of the key aspects that characterise aromatic compounds. However, it has not been until the last decade that electron delocalisation measures have been widely employed to quantify aromaticity. Some of these new indicators of aromaticity such as the PDI, FLU, ING, and INB were defined in our group. In this paper, we review the different existing descriptors of aromaticity that are based on electron delocalisation properties, we compare their performance with indices based on other properties, and we summarise a number of applications of electronic-based indices for the analysis of aromaticity in interesting chemical problems
dc.format.extent
18 p.
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
info:eu-repo/grantAgreement/MINECO//CTQ2013-41236-ERC/ES/UNA NUEVA ESTRATEGIA EN DFT: FUNCIONALES HIBRIDOS ADAPTADOS A LA CORRELACION ELECTRONICA/
AGAUR/2014-2016/2014 SGR-931
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Versió postprint del document publicat a: http://dx.doi.org/10.1039/c5cs00066a
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© Chemical Society Reviews, 2015, vol. 44, núm. 18, p. 6434-6451
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Articles publicats (D-Q)
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Tots els drets reservats
dc.source
Feixas Geronès, Ferran Matito i Gras, Eduard Poater i Teixidor, Jordi Solà i Puig, Miquel 2015 Quantifying Aromaticity with Electron Delocalisation Measures Chemical Society Reviews 44 18 6434 6451
dc.title
Quantifying Aromaticity with Electron Delocalisation Measures
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
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
023604
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1460-4744