title: Reactivity indices for natural bond orbitals: a new methodology.
abstract: A new reactivity index has been defined; this parameter is focused on a molecule's natural bond orbitals (NBOs) and derives in a natural way from Fukui functions. NBOs have the advantage of being very localized, allowing the reaction site of an electrophile or nucleophile to be determined within a very precise molecular region. Finally, the indices for a representative set of organic molecules were calculated and their usefulness tested on some protonation reactions.
authors.affiliation: Departamento de Química-Física, Facultad de Ciencias, Universidad de Cádiz, Campus Universitario Río San Pedro, 11510, Puerto Real, Cádiz, Spain, jesus.sanchezmarquez@uca.es.
authors.forename: Jesús
authors.initials: J
authors.lastname: Sánchez-Márquez