Besora, MaríaOlmos Verge, AndreaNoverges, BárbaraAsensio, GregorioCaballero Bevia, AnaMaseras, FeliuPérez Romero, Pedro José2021-03-292021-03-292020Besora, M., Olmos, A., Gava, R., Noverges, B., Asensio, G., Caballero, A., Maseras, F., & Pérez, P. J. (2020). A Quantitative Model for Alkane Nucleophilicity Based on C−H Bond Structural/Topological Descriptors. Angewandte Chemie International Edition, 59(8), 3112–3116. https://doi.org/10.1002/anie.2019143861433-78511521-3773 (electrónico)http://hdl.handle.net/10272/19645A first quantitative model for calculating the nucleophilicity of alkanes is described. A statistical treatment was applied to the analysis of the reactivity of 29 different alkane C−H bonds towards in situ generated metal carbene electrophiles. The correlation of the recently reported experimental reactivity with two different sets of descriptors comprising a total of 86 parameters was studied, resulting in the quantitative descriptor‐based alkane nucleophilicity (QDEAN) model. This model consists of an equation with only six structural/topological descriptors, and reproduces the relative reactivity of the alkane C−H bonds. This reactivity can be calculated from parameters emerging from the schematic drawing of the alkane and a simple set of sums.engAtribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/Reactivity modelAlkanes descriptorsC-H functionalizationNucleophilicityjournal article10.1002/anie.201914386open access23 Química