Departamento de Física, Facultad de Ciencias, Universidad de Chile, 653-Santiago, Chile.
J Phys Chem A. 2011 Mar 24;115(11):2325-31. doi: 10.1021/jp109955q. Epub 2011 Feb 25.
In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/donate charge. In this paper we explore the mathematical characteristics of the Fukui potential and demonstrate its relationship to the hardness and the ability of an atom in a molecule to change its charge. The Fukui potential not only determines the active site for electron transfer, but it also approximates the distribution of hardness of a molecule: it is the Coulomb contribution to the frontier local hardness. The Fukui potential at the position of the nuclei is equal to the variation of the chemical potential with the nuclear charge and therefore measures the sensitivity of the system to changes in atom type. In the specific case of atoms and slightly charged ions, the Fukui potential at the nucleus measures the hardness. The strong correlation between the hardness and the Fukui potential at the nucleus suggests that the Fukui potential at the nucleus is an alternative definition for the chemical hardness.
在反应过程中，福井势的形状指导着远处的试剂朝着亲电/亲核试剂愿意接受/捐赠电荷的位置移动。在本文中，我们探讨了福井势的数学特征，并展示了它与原子硬度以及分子中原子改变电荷能力的关系。福井势不仅决定了电子转移的活性位点，而且还近似于分子硬度的分布：它是前线局部硬度的库仑贡献。在原子核位置的福井势等于化学势随核电荷的变化，因此衡量了系统对原子类型变化的敏感性。在原子和略带电荷的离子的特定情况下，原子核处的福井势衡量了硬度。硬度与原子核处福井势之间的强相关性表明，原子核处的福井势是化学硬度的另一种定义。
