From activation of dioxygen to formation of high-valent oxo species: Ab initio DFT studies

Enhanced decomposition of dimethyl phthalate via molecular oxygen activated by Fe@Fe2O3/AC under microwave irradiation

“…Inspired by this biological molecular oxygen activation process, Gosling and Nolte [17] utilized a rhodium (III) bipyridine complex and manganese (III) porphyrin to activate molecular oxygen for the epoxidation of alkenes. Rutkowska-Zbik and Witko [18] reported the modeling of the activation of molecular oxygen by the five-coordinate manganese (III) porphyrin and the subsequent hydrogen adsorption processes formed the reactive manganese (V) oxo complex. Zhao and co-workers [14] revealed that FeBR, an iron (II) complex of 2, 2 -bipyridine supported on a commercial cationic ion exchange resin could activate molecular oxygen at room temperature to degrade organic pollutants including rhodamine B, malachite green, and N,N-dimethylaniline in aerated aqueous solutions under visible-light irradiation ( > 420 nm), which was a simple and green heterogeneous photocatalytic molecular oxygen activation approach to degrade organic pollutants.…”

Transesterification of Biodiesel by Molecular Modeling and Simulation

“…The free energy change of this reaction agreed with the experimental results. Ab initio methods have used density functional theory (DFT), which was suitable for simulating reactions [12,13].…”

Theoretical Investigation of Steric and Electronic Effects of meso-Phenyl on Co-Porphyrin Catalyzed Activation of Dioxygen

“…Since the importance of the peroxide species MP-O2, a few papers have been published to describe the coordination of the metal ion and the molecular oxygen based on iron porphyrin and manganese porphyrin . For example, an end-on configuration complexe FeP-O2 was calculated by the density functional theory(DFT) 28 and the manganese oxo species MnP-O2 was also simulated by DFT calculations 22 .…”