title: Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule.
abstract: The total pi-electron delocalization of a series of classical aromatic and antiaromatic organic compounds is separated into ortho (1,2), meta (1,3), para (1,4), and successive contributions (the so-called delocalization crossed terms) and the changes that take place in these crossed terms when two electrons are added or removed are analyzed. Our results show that these changes follow a similar alternation pattern in all cases. The patterns found represent a kind of electronic footprints that makes it possible to discern between aromatic and antiaromatic systems.
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus de Montilivi, 17071 Girona, Catalonia, Spain.
authors.forename: Ferran
authors.initials: F
authors.lastname: Feixas
authors.forename: Eduard
authors.initials: E
authors.lastname: Matito
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
authors.forename: Jordi
authors.initials: J
authors.lastname: Poater