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Local electrophilicity

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Abstract

In this work some possibilities for deriving a local electrophilicity are studied. First, we consider the original definition proposed by Chattaraj, Maiti, and Sarkar (J Phys Chem A 107:4973, 2003), in which the local electrophilicity is given by the product of the global electrophilicity, and the Fukui function for charge acceptance is derived by two different approaches, making use of the chain rule for functional derivatives. We also modify the proposals based on the electron density so as to have a definition with the same units of the original definition, which also introduces a dependence in the Fukui function for charge donation. Additionally, we also explore other possibilities using the tools of information theory and the temperature dependent reactivity indices of the density functional theory of chemical reactivity. The poor results obtained from the last two approaches lead us to conjecture that this is due to the fact that the global electrophilicity is not a derivative, like most of the other reactivity indices. The conclusion is that Chattaraj’s suggestion seems to be the simplest, but at the same time a very reliable approach to this important property.

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Acknowledgments

This work was financed by: i) FONDECYT through projects No 1181121 and 1180623, and ii) Centers Of Excellence With Basal/Conicyt Financing, Grant FB0807. This paper is dedicated to Professor Patrim Chattaraj on the occasion of his 60th birthday.

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Authors and Affiliations

  1. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

    Andrés Robles, Carlos Cárdenas & Patricio Fuentealba

  2. Facultad de Química, Universidad Nacional Autónoma de México, Cd. Universitaria, 04510, Ciudad de México, Mexico

    Marco Franco-Pérez

  3. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, 09340, Ciudad de México, Mexico

    José L. Gázquez

  4. Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Avda. Ecuador 3493, 9170124, Santiago, Chile

    Carlos Cárdenas & Patricio Fuentealba

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  1. Andrés Robles
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  2. Marco Franco-Pérez
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  3. José L. Gázquez
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Correspondence to Patricio Fuentealba.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Robles, A., Franco-Pérez, M., Gázquez, J.L. et al. Local electrophilicity. J Mol Model 24, 245 (2018). https://doi.org/10.1007/s00894-018-3785-6

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