title: Introducing "UCA-FUKUI" software: reactivity-index calculations.
abstract: A new software (UCA-FUKUI) has been developed to facilitate the theoretical study of chemical reactivity. This program can calculate global parameters like hardness, softness, philicities, and Fukui condensed functions, and also local parameters from the condensed functions. To facilitate access to the program we have developed a very easy-to-use interface. We have tested the performance of the software by calculating the global and local reactivity indexes of a group of representative molecules. Finite difference and frontier molecular orbital methods were compared and their correlation tested. Finally, we have extended the analysis to a set of ligands of importance in coordination chemistry, and the results are compared with the exact calculation. As a general trend, our study shows the existence of a high correlation between global parameters, but a weaker correlation between local parameters.
authors.affiliation: Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain, jesus.sanchezmarquez@uca.es.
authors.forename: Jesús
authors.initials: J
authors.lastname: Sánchez-Márquez
authors.forename: David
authors.initials: D
authors.lastname: Zorrilla
authors.forename: Antonio
authors.initials: A
authors.lastname: Sánchez-Coronilla
authors.forename: Desireé M
authors.initials: DM
authors.lastname: de los Santos
authors.forename: Javier
authors.initials: J
authors.lastname: Navas
authors.forename: Concha
authors.initials: C
authors.lastname: Fernández-Lorenzo
authors.forename: Rodrigo
authors.initials: R
authors.lastname: Alcántara
authors.forename: Joaquín
authors.initials: J
authors.lastname: Martín-Calleja