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Information × Registration Number 0226U003163, (0124U004481) , R & D reports Title Molecular catalysts for electrochemical water splitting based on polychelate and macro(bi)cyclic compounds of non-noble metals popup.stage_title Дослідження електрокаталітичної активності гомогенних каталізаторів та електродів з нанесеними каталізаторами Head Ihor O. Frytskyi, Доктор хімічних наук Registration Date 19-03-2026 Organization Taras Shevchenko National University of Kyiv popup.description1 To create new highly efficient homogeneous and applied catalysts for the reactions of electrochemical reduction of water with the release of hydrogen (hydrogen evolution reaction, HER) and oxidation of water with the release of oxygen (water oxidation, reaction, WOR) based on thermodynamically stable and kinetically inert polychelate, macrocyclic and macrobicyclic complexes of transition metals 3d-row (Mn, Fe, Co, Ni, Cu). To establish a relationship between the features of their molecular structure, the nature of metal ions, physicochemical (spectral, magnetic, electrochemical) parameters and electrocatalytic efficiency in order to improve functional characteristics and develop, on this basis, a strategy for creating a new generation of highly efficient catalysts for the electrochemical production of hydrogen and oxygen from water. popup.description2 Elemental analysis and ESI mass spectrometry confirmed the empirical composition, molecular weight, and ionic forms in solution, thereby verifying the successful synthesis and high purity of the samples. Spectroscopic methods (IR, UV–Vis, and NMR) were employed to investigate the coordination environment and the nature of chemical bonding. IR spectroscopy revealed changes in the characteristic bands of functional groups upon coordination to the metal center. Electronic spectroscopy in the UV–visible region enabled the identification of d–d transitions and charge-transfer bands, providing insight into the oxidation state of the central atom and the geometry of the coordination site. X-ray diffraction analysis was a key method in this study, allowing the determination of the precise molecular and crystal structures of more than 15 complexes. The obtained data on unit cell parameters, bond lengths, and valence angles confirmed the formation of macrocyclic and clathrochelate structures capable of effectively stabilizing unusually high oxidation states of metals, such as Fe(IV) and Cu(III). Hirshfeld surface analysis provided a quantitative evaluation of intermolecular interactions in the crystal lattice, revealing the key role of hydrogen bonding and π–π stacking in structural stabilization. Electrochemical studies using cyclic voltammetry and square-wave voltammetry demonstrated the presence of well-defined reversible redox transitions for iron, nickel, and copper complexes, thereby establishing a foundation for further investigation of their electrocatalytic activity at the third stage of the project. Product Description popup.authors Plutenko Maksym O. Serediuk Maksym L. Kucheriv Olesya I. Vynohradov Oleksandr S. popup.nrat_date 2026-03-19 Close