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Topological Analysis of the Fukui Function

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2010
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Fuentealba Rosas, Patricio
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Topological Analysis of the Fukui Function
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Author
  • Fuentealba Rosas, Patricio;
  • Florez, Elizabeth;
  • Tiznado Vásquez, William;
Abstract
In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different regions of the space, and the numerical integration of the density over those volumes gives a number amenable of a chemical interpretation in line with the Fukui function applications. Various examples are shown, a series of small molecules, a couple of clusters, and aromatic molecules. They are discussed in comparison with other methodologies and with the experimental evidence.
Patrocinador
Part of this work has been supported by Fondecyt, Grants 1080184 and 1109043, MECESUP, Grand FSM0605 and “Progama de Sostenilibidad 2009-2010 of Universidad de Antioquia”.
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URI: https://repositorio.uchile.cl/handle/2250/119042
Quote Item
J. Chem. Theory Comput. 2010, 6, 1470–1478
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