A. V. Dolganov, A. D. Yudina, T. V. Boikova, O. Yu. Gants, L. A. Klimaeva, Yu. V. Ulyakina, A. A. Burmistrova, E. A. Kemaeva, E. V. Okina, E. E. Muryumin, A. V. Knyazev
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Condensed Heterocyclic Compounds Based on 1,10-Phenatroline in the Electrocatalytic Production of Molecular Hydrogen: Effect of Substituents on the Efficiency of the Process
Cyclic voltammetry is used to study the electrocatalytic activity in the formation of molecular hydrogen with condensed heterocyclic compounds 1,10-phenatroline and its derivatives 2,9-dimethyl-1,10-phenanthroline and 3,4,7,8-tetramethyl-1,10-phenanthroline using CF3COOH. It is shown that the efficiency and mechanism of electrocatalysis depend strongly on the nature of the catalyst. Raising the number of methyl substituents in the heterocyclic framework improves the efficiency of the process (to more than the TOF value). Mechanisms of the processes are studied and key intermediates are identified via DFT within the context of the density functional theory (DFT) using the B3LYP hybrid functional in the 6-31++G basis.
期刊介绍：
Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world.
Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.
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