Considering the reactivity calculations for compound IV in detail, Figure ) and e) exhibit the relaxed structures for O2 placement near the Mn1-N1 bond of the non-bridging ligand and Mn1-N3 bond of the bridging ligand, respectively. In case of the near the non-bridging ligand placed oxygen molecule (Figure )) and -1.44 eV (Figure )) and these suggest that the preference for the O2 molecule is to dislocate and insert in the non-bridging ligands. This finding proves the higher reactivity of non-bridging ligands as suggested from the calculated Mn-N distances. Interaction of compound ßIII with oxygen was also investigated and it resulted in a positive energy (+ 0.29 eV) indicating an unfavorable interaction. Therefore, we have considered water as an alternative. Figure shows the optimized structures of ßIII after the interaction with one water molecule. The optimized structure shows that water binds to the central Mn atom with a Mn-O distance of 2.36 Å and a calculated interaction energy of -0.70 eV, which shows that in contrast to oxygen, water is a suitable coreactant for component ßIII.