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Topological Analysis of the Fukui Function

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Applications of Topological Methods in Molecular Chemistry

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 22))

Abstract

In this work, the Fukui function will be analyzed using the framework of the topological analysis. First, the Fukui function will be introduced as part of the Density Functional Theory of Chemical Reactivity, and its chemical interpretation will be discussed. Then, some applications showing the importance of the topological analysis will be presented. The applications cover from acids and basis of Lewis, substituted benzenes and as an orientation predictor for the most favorable interaction between clusters (used as building blocks) to form larger structures.

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Acknowledgments

CC and PF acknowledges financial support from FONDECYT through projects No 11090013 and 1130202, and also by Millennium Nucleus CILIS, Project ICM-P10-003-F. WT and RP acknowledge financial support from FONDECYT through project No 1140358.

Author information

Authors and Affiliations

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

    P. Fuentealba & C. Cardenas

  2. Centro para el desarrollo de la Nanociencias y Nanotecnologia, CEDENNA, 3493, Av. Ecuador, Santiago, Chile

    P. Fuentealba & C. Cardenas

  3. Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile

    R. Pino-Rios & W. Tiznado

  4. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, Chile

    R. Pino-Rios & W. Tiznado

Authors
  1. P. Fuentealba
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  2. C. Cardenas
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  3. R. Pino-Rios
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  4. W. Tiznado
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Corresponding author

Correspondence to P. Fuentealba .

Editor information

Editors and Affiliations

  1. LCC-CNRS, Toulouse, France

    Remi Chauvin

  2. LCC-CNRS, Toulouse, France

    Christine Lepetit

  3. Théorique, UMR 761, Laboratoire de Chimie, Paris, France

    Bernard Silvi

  4. CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France

    Esmail Alikhani

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Fuentealba, P., Cardenas, C., Pino-Rios, R., Tiznado, W. (2016). Topological Analysis of the Fukui Function. In: Chauvin, R., Lepetit, C., Silvi, B., Alikhani, E. (eds) Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, vol 22. Springer, Cham. https://doi.org/10.1007/978-3-319-29022-5_8

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