Although FeO₄²⁻ (ferrate(IV)) is a very strong oxidant that readily oxidizes water in acidic medium, at pH 9–10 it is relatively stable (<2 % decomposition after 1 h at 298 K). However, FeO₄²⁻ is readily activated by Ca²⁺ at pH 9–10 to generate O₂. The reaction has the following rate law: d[O₂]/dt=k_Ca[Ca²⁺][FeO₄²⁻]². ¹⁸O-labeling experiments show that both O atoms in O₂ come from FeO₄²⁻. These results together with DFT calculations suggest that the function of Ca²⁺ is to facilitate O–O coupling between two FeO₄^2-ions by bridging them together. Similar activating effects are also observed with Mg²⁺ and Sr²⁺.

Although FeO₄²⁻ (ferrate(IV)) is a very strong oxidant that readily oxidizes water in acidic medium, at pH 9–10 it is relatively stable (<2 % decomposition after 1 h at 298 K). However, FeO₄²⁻ is readily activated by Ca²⁺ at pH 9–10 to generate O₂. The reaction has the following rate law: d[O₂]/dt=k_Ca[Ca²⁺][FeO₄²⁻]². ¹⁸O-labeling experiments show that both O atoms in O₂ come from FeO₄²⁻. These results together with DFT calculations suggest that the function of Ca²⁺ is to facilitate O–O coupling between two FeO₄^2-ions by bridging them together. Similar activating effects are also observed with Mg²⁺ and Sr²⁺.

The kinetics and mechanism of the reaction of S^IV (SO₃²⁻+HSO₃⁻) with a ruthenium(VI) nitrido complex, [(L)Ru^VI(N)(OH₂)]⁺ (Ru^VIN, L=N,N′-bis(salicylidene)-o-cyclohexyldiamine dianion), in aqueous acidic solutions are reported. The kinetic results are consistent with parallel pathways involving oxidation of HSO₃⁻ and SO₃²⁻ by Ru^VIN. A deuterium isotope effect of 4.7 is observed in the HSO₃⁻ pathway. Based on experimental results and DFT calculations the proposed mechanism involves concerted N−S bond formation (partial N-atom transfer) between Ru^VIN and HSO₃⁻ and H⁺ transfer from HSO₃⁻ to a H₂O molecule.

A new series of neutral isocyanoborato rhenium(I) diimine complexes [Re(CO)₃(N^N)(CNBR₃)], where N^N=bpy, 4,4′-Me₂bpy, phen, 4,7-Me₂phen, 2,9-Me₂phen, 3,4,7,8-Me₄phen; R=C₆F₅, C₆H₅, Cl, 4-ClC₆H₄, 3,5-(CF₃)₂C₆H₃, with various isocyanoborate and diimine ligands of diverse electronic and steric nature have been synthesized and characterized. The X-ray crystal structures of six complexes have also been determined. These complexes displayed intense bluish green to yellow phosphorescence at room temperature in dichloromethane solution. The photophysical and electrochemical properties of these complexes had been investigated. To elucidate the electronic structures and transitions of these complexes, DFT and TD-DFT calculations have been performed, which revealed that the lowest-energy electronic transition associated with these complexes originates from a mixture of MLCT [dπ(Re)π*(N^N)] and LLCT [π(CNBR₃)π*(N^N)] transitions.