CO₂, HCO₃^–, and CO₃^2– are present in all aqueous media at pH > 4 if no major effort is made to remove them. Usually the presence of CO₂/HCO₃^–/CO₃^2– is either forgotten or considered only as a buffer or proton transfer catalyst. Results obtained in the last decades point out that carbonates are key participants in a variety of oxidation processes. This was first attributed to the formation of carbonate anion radicals via the reaction OH^• + CO₃^2– → CO₃^•– + OH^–. However, recent studies point out that the involvement of carbonates in oxidation processes is more fundamental. Thus, the presence of HCO₃^–/CO₃^2– changes the mechanisms of Fenton and Fenton-like reactions to yield CO₃^•– directly even at very low HCO₃^–/CO₃^2– concentrations. CO₃^•– is a considerably weaker oxidizing agent than the hydroxyl radical and therefore a considerably more selective oxidizing agent. This requires reconsideration of the sources of oxidative stress in biological systems and might explain the selective damage induced during oxidative stress. The lower oxidation potential of CO₃^•– probably also explains why not all pollutants are eliminated in many advanced oxidation technologies and requires rethinking of the optimal choice of the technologies applied. The role of percarbonate in Fenton-like processes and in advanced oxidation processes is discussed and has to be re-evaluated. Carbonate as a ligand stabilizes transition metal complexes in uncommon high oxidation states. These high-valent complexes are intermediates in electrochemical water oxidation processes that are of importance in the development of new water splitting technologies. HCO₃^– and CO₃^2– are also very good hole scavengers in photochemical processes of semiconductors and may thus become key participants in the development of new processes for solar energy conversion. In this Account, an attempt to correlate these observations with the properties of carbonates is made. Clearly, further studies are essential to fully uncover the potential of HCO₃^–/CO₃^2– in desired oxidation processes.

Co-doping MoS₂ nanosheets with Fe and Co atoms induces electronic and structural modifications that enhance the sluggish OER activity of the MoS₂ catalyst.

The preclinical drug discovery stage often requires a large amount of costly and time-consuming experiments using huge sets of chemical compounds. In the last few decades, this process has undergone significant improvements by the introduction of quantitative structure-activity relationship (QSAR) modelling that uses a certain percentage of experimental data to predict the biological activity/property of compounds with similar structural skeleton and/or containing a particular functional group(s). The use of machine learning tools along with it has made life even easier for pharmaceutical researchers. Here, we discuss the toxicity of certain sets of bioactive compounds towards Pimephales promelas and Tetrahymena pyriformis in terms of the global conceptual density functional theory (CDFT)-based descriptor, electrophilicity index (ω). We have compared the results with those obtained by using the commonly used hydrophobicity parameter, logP (where P is the n-octanol/water partition coefficient), considering the greater ease of computing the ω descriptor. The Human African trypanosomiasis (HAT) curing activity of 32 pyridyl benzamide derivatives is also studied against Tryphanosoma brucei. In this review article, we summarize these multiple linear regression (MLR)-based QSAR studies in terms of electrophilicity (ω, ω²) and hydrophobicity (logP, (logP)²) parameters.