Artículo de revista
Topological Analysis of the Fukui Function
Fecha
2010Registro en:
J. Chem. Theory Comput. 2010, 6, 1470–1478
Autor
Fuentealba Rosas, Patricio
Florez, Elizabeth
Tiznado Vásquez, William
Institución
Resumen
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.