@article{10272/19645,
year = {2020},
url = {http://hdl.handle.net/10272/19645},
abstract = {A 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.},
organization = {We thank MINECO for support with Grants CTQ2017-82893-C2-
1-R, CTQ2015-73693-JIN, CTQ2017-87792-R and Red Intecat 
(CTQ2016-81923-REDC). Junta de Andalucía is also 
acknowledged for Grant P12-FQM-1765. R. G. and A. O. thank 
MINECO for FPI and Juan de la Cierva fellowships, respectively.},
publisher = {Wiley},
title = {A Quantitative Model for Alkane Nucleophilicity Based on C−H Bond Structural/Topological Descriptors},
doi = {10.1002/anie.201914386},
author = {Besora, María and Olmos Verge, Andrea and Noverges, Bárbara and Asensio, Gregorio and Caballero Bevia, Ana and Maseras, Feliu and Pérez Romero, Pedro José},
}