Introduction

Availability of computational research data  in the form of databases following the FAIR principles (Findable, Accessible, Interoperable, Reusable) is playing a key role in accelerating catalysts discovery \cite{n2018}. ioChem-BD \cite{_lvarez_Moreno_2014}, our computational chemistry  results repository, fulfils such requirements, and it also provides tools for assisting in the quest of reaction mechanisms. In this interactive paper we are presenting those tools and how we used them in a case study: the Nickel-catalysed  borylation or aryl-fluorides.
Aryl fluorides have the strongest C-heteroatom single bond in nature. The strength of the C-F bond arises from the small size and high electronegativity of the fluorine atom that makes fluorocarbons less reactive. This lack of reactivity \cite{Shi_2014} is the most relevant and characteristic chemical property of fluorocarbons. Remarkably aryl fluorides show an extraordinary metabolic activity, and this makes them especially attractive in the pharmaceutical industry \cite{Wang_2013}.  Replacement of hydrogen by fluorine in organic molecules can lead to useful pharmaceuticals and agricultural chemicals. The role of fluorine in medicinal chemistry has been reviewed recently,\cite{Wang_2013} and shows a wide variety of new drugs containing aryl fluorine or –CF3 groups. All these facts encouraged chemists to design catalytic C-F bond-forming, but also bond cleavage, protocols.
Very recently, Martin’s\cite{Liu_2015} and Hosoya’s\cite{Niwa_2015} groups reported an efficient C-F bond cleavage reaction via Ni-catalyst borylation, incited by the versatility and pivotal role of organoboron reagents (see Figure \ref{381229}). Later, other groups presented different variations and tested different salts, bases, catalysts, ligands, and different diboron agents. \cite{Zhou_2016,Saito_2016,Zhang_2017,Niwa_2017,Lee_2016,Sakaguchi_2017,Schwarzer_2017,Lim_2018} Borylation of C-X bonds is, therefore, a topic of current interest that makes a computational study attractive. There are plenty of open questions regarding the mechanism, the role of the base, and the reaction conditions.