Topological Analysis of the Fukui Function

P. Fuentealba, C. Cardenas, R. Pino-Rios, W. Tiznado

Resultado de la investigación: Chapter

8 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Título de la publicación alojadaChallenges and Advances in Computational Chemistry and Physics
EditorialSpringer Heidelberg
Páginas227-241
Número de páginas15
DOI
EstadoPublished - 1 ene 2016

Serie de la publicación

NombreChallenges and Advances in Computational Chemistry and Physics
Volumen22
ISSN (versión impresa)2542-4491
ISSN (versión digital)2542-4483

Huella dactilar

Lewis Acids
Chemical reactivity
Benzene
Density functional theory
reactivity
benzene
density functional theory
acids
Acids
predictions
interactions

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

Citar esto

Fuentealba, P., Cardenas, C., Pino-Rios, R., & Tiznado, W. (2016). Topological Analysis of the Fukui Function. En Challenges and Advances in Computational Chemistry and Physics (pp. 227-241). (Challenges and Advances in Computational Chemistry and Physics; Vol. 22). Springer Heidelberg. https://doi.org/10.1007/978-3-319-29022-5_8
Fuentealba, P. ; Cardenas, C. ; Pino-Rios, R. ; Tiznado, W. / Topological Analysis of the Fukui Function. Challenges and Advances in Computational Chemistry and Physics. Springer Heidelberg, 2016. pp. 227-241 (Challenges and Advances in Computational Chemistry and Physics).
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Fuentealba, P, Cardenas, C, Pino-Rios, R & Tiznado, W 2016, Topological Analysis of the Fukui Function. En Challenges and Advances in Computational Chemistry and Physics. Challenges and Advances in Computational Chemistry and Physics, vol. 22, Springer Heidelberg, pp. 227-241. https://doi.org/10.1007/978-3-319-29022-5_8

Topological Analysis of the Fukui Function. / Fuentealba, P.; Cardenas, C.; Pino-Rios, R.; Tiznado, W.

Challenges and Advances in Computational Chemistry and Physics. Springer Heidelberg, 2016. p. 227-241 (Challenges and Advances in Computational Chemistry and Physics; Vol. 22).

Resultado de la investigación: Chapter

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Fuentealba P, Cardenas C, Pino-Rios R, Tiznado W. Topological Analysis of the Fukui Function. En Challenges and Advances in Computational Chemistry and Physics. Springer Heidelberg. 2016. p. 227-241. (Challenges and Advances in Computational Chemistry and Physics). https://doi.org/10.1007/978-3-319-29022-5_8