In order to explain their results, the authors proposed a mechanism in which the intermediate I (Figure ) is generated from the 3-substituted phenol and BF3 • OEt2 as it can be seen in Figure . For this step, the compound meta-cresol was chosen as model. These two structures were generated through optimization with B3LYP/6-31G(d,p). According to the authors, C2 and C6 would be the ring carbons favorable for cyanation but the reaction in C6 would happen in a major way. Their explanation for the preference of TS1 formation is related to the steric hindrance at the C3 meta-substituent, therefore unfavoring the formation of TS2. Based on this assumption, we obtained the values of the coefficients Γ over C2 and C6 for both structures A and B in Figure . The data returned by the MOLPROJ software and the experimental cyanation site are shown in Table . As it can be seen in Table , the site for ortho-cyanation reaction indicated by MOLPROJ corresponds to C2, which is does not correspond to the experimental results, pointing to C6 as the experimental site. The MOs analysis identified the HOMO-1 as the FERMO for the ortho-cyanation reaction instead of HOMO. The ΓHOMO-1 coefficients calculated by MOLPROJ showed higher values for C2 than for C6 for both A and B. In From these results, another question arose: would this reaction be coordinated by steric or electronic effects (or even by both)? To answer this question, we decided to replace the 3-methyl group by an isoelectronic and smaller fluorine atom in the new structures A' and B' and running only single point calculations with the same base. We did this because 3-fluorophenol was one of the 3-substituted phenols examined in the scope of the selective ortho-cyanation reaction substrate in the article . According to the results returned by MOLPROJ, the main reaction site, when a meta-fluorine atom is present, remains at the C2 atom in the aromatic ring, as can be seen below in Table . Looking at the results, we can see that the reaction path depends on two factors: