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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. 
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