Ítem


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

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

© Journal of Chemical Physics, 2005, vol. 122, núm. 1, p. 014109

http://hdl.handle.net/10256/3299

American Institute of Physics

Autor: Matito i Gras, Eduard
Duran i Portas, Miquel
Solà i Puig, Miquel
Data: 2005
Resum: 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
Format: application/pdf
Cita: 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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/3281
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1824895
Articles publicats (D-Q)
És part de: © Journal of Chemical Physics, 2005, vol. 122, núm. 1, p. 014109
Vegeu també: http://hdl.handle.net/10256/3299
Drets: Tots els drets reservats
Matèria: Electrons
Estructura electrònica
Compostos aromàtics
Compostos policíclics
Aromatic compounds
Electronic structure
Polycyclic compounds
Aromaticitat (Química)
Aromaticity (Chemistry)
Títol: The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

Matèries

Autors