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Tools in ioChem-BD for Studying Chemical Reactivity: Nickel-Catalysed Borylation of C-F Bonds as a Case Study
  • Ana Mateo,
  • Moisés Álvarez,
  • Carles Bo
Ana Mateo
CompChemCBo@ICIQ
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Moisés Álvarez
CompChemCBo@ICIQ
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Carles Bo
CompChemCBo@ICIQ
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Abstract

This manuscript reports a DFT based study on the reaction mechanism of the borylation reaction of aryl fluoride assisted by a nickel catalyst and a base, and the kinetic modelling  of such process. The presence of the base modifies the classical cross-coupling reaction mechanism, by activating the diboron and promoting a boryl transfer reaction. Off-cycle reactions, such as some bis-phosphine/mono-phosphine equilibria showed large effects on the overall kinetics. Data publicly available within the ioChem-BD databases is integrated straightforwardly into the manuscript. We also show how the ioChem-BD Reaction Energy Profile Reports tool can be used for daily work and for accelerating catalyst discovery studies. 

Peer review timeline

05 Oct 2019Submitted to IJQC Special Issue
08 Oct 2019Editor invited a reviewer
08 Oct 2019Editor invited a reviewer
13 Nov 2019Editor invited a reviewer
30 Nov 2019Review Report #3 received
13 Dec 2019Reviewer #1 has been removed by the editor
13 Dec 2019Editor invited a reviewer