The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

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dc.contributor.author Matito i Gras, Eduard
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Solà i Puig, Miquel
dc.date.issued 2005
dc.identifier.citation Matito, E., Duran, M. i Solà, M. (2005). The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization. Journal of Chemical Physics, 122 (1), 014109. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.1824895
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3281
dc.description.abstract In this work, the aromatic fluctuation index (FLU) that describes the fluctuation of electronic charge between adjacent atoms in a given ring is introduced as a new aromaticity measure. This new electronic criterion of aromaticity is based on the fact that aromaticity is related to the cyclic delocalized circulation of π electrons. It is defined not only considering the amount of electron sharing between contiguous atoms, which should be substantial in aromatic molecules, but also taking into account the similarity of electron sharing between adjacent atoms. For a series of rings in 15 planar polycyclic aromatic hydrocarbons, we have found that, in general, FLU is strongly correlated with other widely used indicators of local aromaticity, such as the harmonic-oscillator model of aromaticity, the nucleus independent chemical shift, and the para-delocalization index (PDI). In contrast to PDI, the FLU index can be applied to study the aromaticity of rings with any number of members and it can be used to analyze both the local and global aromatic character of rings and molecules
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1824895
dc.relation.ispartof © Journal of Chemical Physics, 2005, vol. 122, núm. 1
dc.relation.ispartofseries Articles publicats (D-Q)
dc.relation.uri http://hdl.handle.net/10256/3299
dc.rights Tots els drets reservats
dc.subject Electrons
dc.subject Estructura electrònica
dc.subject Compostos aromàtics
dc.subject Compostos policíclics
dc.subject Aromatic compounds
dc.subject Electronic structure
dc.subject Polycyclic compounds
dc.title The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.1824895


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