“…The evaluation of molecular oxidation susceptibility was accomplished with Condensedto-Atoms Fukui Indexes (CAFIs): (i) f k + = q k (N + 1) − q k (N) for nucleophilic attack on atom k; (ii) f k − = q k (N) − q k (N − 1) for electrophilic attack on atom k; and (iii) f k 0 = 1 / 2 [q k (N + 1) − q k (N − 1)] for radical attack on atom k. Furthermore, q k (N + 1), q k (N), and q k (N − 1) represent the electronic Hirshfeld population on the k-th atom of anionic, cationic, and neutral species, respectively, of the studied compound [48][49][50]. CAFIs have been successfully used to identify oxidation, reduction, and charge exchange mechanisms in chemical reactions [51][52][53]. In addition, the location and spatial distribution of frontier molecular orbitals, specifically the highest occupied molecular orbital (HOMO), was illustrated using the Gabedit computational package [54].…”