The development of reactivity descriptor based on DFT has provided the scientific community with a formal framework for the understanding of many empirical chemical concepts. The Fukui function is a local reactivity descriptor that supplies information about the reactive sites of a molecule, thus predicting the region where a molecule is more prone to suffering an electrophilic, nucleophilic or radical attack. TAFF 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.
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Software for the topological analysis of the Fukui function (TAFF).
Published: 03 November 2016 by MDPI in MOL2NET'16, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 2nd ed. congress CHEMBIOINFO-02: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2016.