title: Computational study of electron delocalization in hexaarylbenzenes.
abstract: A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered when assessing the quantity of energy dissipated from each aromatic center. The influence of different substituents on electronic delocalization is also analyzed, as well as the role played by their frontier molecular orbitals.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 Coyoacán, México, D.F., Mexico.
authors.forename: Citlalli
authors.initials: C
authors.lastname: Rios
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 Coyoacán, México, D.F., Mexico. salcedo@unam.mx.
authors.forename: Roberto
authors.initials: R
authors.lastname: Salcedo
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D001555:Benzene Derivatives