EventsMOL2NET'16, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 2nd ed.
Event submissions
Published
with-doi10.3390/mol2net-02-17007
This submission belongs to the session 01. CHEMBIOINFO-02: Chem-Bioinformatics Congress Cambridge, UK-Chapel Hill and Richmond, USA, 2016. of the event MOL2NET'16, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 2nd ed.
Published date
03 Nov, 2016
Citation
Diego Inostroza Mendoza, Osvaldo Yáñez Osses, Ricardo Pino Rios, William Tiznado, Software for the topological analysis of the Fukui function (TAFF)., in Proceedings of MOL2NET'16, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 2nd ed., 15 October–20 October 2022, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-02-17007
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Software for the topological analysis of the Fukui function (TAFF).

Diego Inostroza Mendoza 1
Osvaldo Yáñez Osses 1
Ricardo Pino Rios 1
William Tiznado 1
1. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas Universidad Andres Bello, República 275, Santiago, Chile.
Abstract

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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