title: Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to para-delocalization indexes (PDI).
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.
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus de Montilivi, 17071 Girona, Catalonia, Spain.
authors.forename: Mireia
authors.initials: M
authors.lastname: Güell
authors.forename: Eduard
authors.initials: E
authors.lastname: Matito
authors.forename: Josep M
authors.initials: JM
authors.lastname: Luis
authors.forename: Jordi
authors.initials: J
authors.lastname: Poater
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà