TAFF Software is a program that carries out the topological analysis of the Fukui function in a fast, simple and efficient way; acting as a pipeline between the user and the external Multiwfn software, with the aim of making easy the analysis of a selected molecule.
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.
For any question Contact us