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Introducing “UCA-FUKUI” software: reactivity-index calculations

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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.

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Acknowledgments

We thank Prof. M. Fernández-Núñez, whose suggestions were greatly appreciated. Calculations were done through CICA (Centro Informático Científico de Andalucía) and through “Centro de Supercomputación de la Universidad de Cádiz”.

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Authors and Affiliations

  1. Departamento de Química-Física, Facultad de Ciencias, Campus Universitario Río San Pedro, Universidad de Cádiz, 11510, Puerto Real, Cádiz, Spain

    Jesús Sánchez-Márquez, David Zorrilla, Antonio Sánchez-Coronilla, Desireé M. de los Santos, Javier Navas, Concha Fernández-Lorenzo, Rodrigo Alcántara & Joaquín Martín-Calleja

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  1. Jesús Sánchez-Márquez
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  2. David Zorrilla
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  3. Antonio Sánchez-Coronilla
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  7. Rodrigo Alcántara
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Correspondence to Jesús Sánchez-Márquez.

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Fig. S1

Local Fukui Function f− calculated for the L1-8 ligands with the methods: frontier molecular orbital (FMO) (Eq.  26 ), finite difference (FD) (Eq.  18 ), frozen orbital approximation of Fukui (Eq.  24 ) and exactly calculated (Eq.  14 ). (DOC 2222 kb)

Fig. S2

Condensed Fukui function f− (Eq.  26 ) calculated with the frontier molecular orbital method for the L1-8 ligands. (DOC 44 kb)

Fig. S3

Dyes type ligands L1-8. (DOC 212 kb)

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Sánchez-Márquez, J., Zorrilla, D., Sánchez-Coronilla, A. et al. Introducing “UCA-FUKUI” software: reactivity-index calculations. J Mol Model 20, 2492 (2014). https://doi.org/10.1007/s00894-014-2492-1

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