View Item 

A Quantitative Model for Alkane Nucleophilicity Based on C−H Bond Structural/Topological Descriptors

  • Author
    Besora, María; Olmos Verge, AndreaUHU Authority ORCID; Noverges, Bárbara; Asensio, Gregorio; Caballero Bevia, AnaUHU Authority ORCID; [et al.]
  • Publication Date
    2020
  • Publisher
    Wiley
  • Citation
    Besora, 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.201914386
  • 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.
  • URI
    http://hdl.handle.net/10272/19645
  • Project
    info:eu-repo/grantAgreement/MINECO [ CTQ2017-82893-C2-1-R, CTQ2015-73693-JIN, CTQ2017-87792-R]
Show full item record
This item appears in the following Collection(s)

Statistics

Atribución-NoComercial-SinDerivadas 3.0 España
Except where otherwise noted, this item's license is described as Atribución-NoComercial-SinDerivadas 3.0 España

Copyright © 2008-2010. ARIAS MONTANO. Repositorio Institucional de la Universidad de Huelva
Contact Us | Send Feedback |