Exploring complex phenomena of structural organization of catalytic systems is a crucial challenge. According to recent studies, the dynamic nature and relationship between homogeneous and heterogeneous catalysis have been established for a variety of processes, like C–C and C-heteroatom cross-coupling reactions in organic synthesis, among many other processes. The occurrence of dynamic catalysis has been experimentally proven for molecular catalytic centers involving transition metals and for nanoscale systems. Catalytic pathways that go beyond the generally accepted assumptions have been found for practically relevant reactions and industrial processes.

The use of artificial intelligence methods for the analysis of experiments on catalysis identified highly active catalytic centers with TON ~ 10⁹ (Fig. 1) and led to the discovery of the concept of Totally defined catalysis [1] and the creation of new methods for understanding the nature of homogeneous catalysis [2]. The dual nature of carbon groups and the participation of carbene centers have been shown for the catalytic trimerization of acetylene [3]. The involvement of "hidden" nanoscale catalysis in classical homogeneous systems [4] and the ordering of catalyst particles on the surface [5] will also be discussed.

Acknowledgments

The authors thank Scientific Schools grant NSh-5199.2022.1.3 for the support.

References

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[3] Gordeev E.G., Pentsak E.O., Ananikov V.P., "Carbocatalytic Acetylene Cyclotrimerization: A Key Role of Unpaired Electron Delocalization", J. Am. Chem. Soc., 2020, 142, 8, 3784-3796. http://dx.doi.org/10.1021/jacs.9b10887

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