title: Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices.
abstract: We analyze the behavior of the profiles of delocalization indices (DIs) between relevant pairs of atoms along reaction coordinates for a set of model chemical processes. A relationship between the topology of the DI and the nature of the underlying chemical change is reported. As shown, exponential shapes correspond to the traditional category of repulsive/nonbonded interactions, while sigmoidal profiles signal the formation/breaking of chemical links.
authors.affiliation: Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo , E-33006-Oviedo, Spain.
authors.forename: Marco
authors.initials: M
authors.lastname: García-Revilla
authors.affiliation: Manchester Interdisciplinary Biocentre (MIB) , 131 Princess Street, Manchester M1 7DN, United Kingdom and School of Chemistry, University of Manchester , Oxford Road, Manchester M13 9PL, United Kingdom.
authors.forename: Paul L A
authors.initials: PL
authors.lastname: Popelier
authors.affiliation: Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo , E-33006-Oviedo, Spain.
authors.forename: Evelio
authors.initials: E
authors.lastname: Francisco
authors.affiliation: Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo , E-33006-Oviedo, Spain.
authors.forename: Ángel
authors.initials: Á
authors.lastname: Martín Pendás