Fuentealba Patricio, Florez Elizabeth, Tiznado William
Departamento de Física, Universidad de Chile, Las Palmeras 3425, Santiago-Chile, Instituto de Química, Universidad de Antioquia, A.A. 1226, Medellín, Colombia, and Departamento de Ciencias Químicas, Facultad de Ecología y Recursos Naturales, Universidad Andres Bello, Av. República 275, Santiago-Chile.
J Chem Theory Comput. 2010 May 11;6(5):1470-8. doi: 10.1021/ct100022w.
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.
在这项工作中，将提出一种福井函数分析的替代方法，并与传统的凝聚函数进行比较。拓扑分析使我们能够定义对应于空间不同区域的盆地，并且在这些体积上对密度进行数值积分会得到一个适合化学解释的数字，这与福井函数的应用一致。展示了各种示例，一系列小分子、几个团簇和芳香分子。将它们与其他方法以及实验证据进行了比较讨论。
