Comparisons Between Tridentate Bis(benzazoles)-pyridine and Bis(benzazoles)triazine Ligands: a Theoretical Study

Twelve bis(benzazole) structures with potential ligand character were investigated by means of computational chemistry. Global and local reactivity descriptors within DFT (Density Functional Theory) theory (Fukui functions, chemical potential, hardness, electrophilicity index) have been computed at B3LYP/6-31G(d,p) level of theory. NICS(0) (Nucleus Independent Chemical Shift) index computations were employed for the evaluation of the local aromatic character of each heterocyclic moiety. Best results have been reported for the bis(benzimidazole) derivatives. Copper and zinc complexes of the investigated tridentate ligands have been proposed.