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American Chemical Society, The Journal of Physical Chemistry A, 40(110), p. 11569-11574, 2006

DOI: 10.1021/jp0631329

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Analysis of Electron Delocalization in Aromatic Systems:  Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

Journal article published in 2006 by Mireia Güell, Eduard Matito ORCID, Josep M. Luis ORCID, Jordi Poater, Miquel Solà ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Our research group has recently defined two new aromaticity indexes based on the analysis of electron delocalization in aromatic species using the quantum theory of atoms-in-molecules. One of these indexes is the para-delocalization index (PDI) that measures the electronic delocalization between para-related carbon atoms in six-membered rings. In this paper, we show that this index can be partitioned into individual molecular orbital contributions. We have applied this PDI decomposition to several polycyclic aromatic hydrocarbons showing that this partitioning provides new insight into the origin of aromaticity.