Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Influence of halogen nature on the adsorption ability of aryl halides on palladium clusters

E.S. Bakhvalova1, A.V. Bykov2, L.Zh. Nikoshvili2, L. Kiwi-Minsker1

1 Tver State University
2 Tver State Technical University

DOI: 10.26456/pcascnn/2021.13.646

Original article

Abstract: In this paper, the density functional theory calculations were carried out in order to find the adsorption energies of a benzene ring on small Pd0 clusters consisting of four or nine atoms. The adsorption of benzene on palladium clusters was found to result in a noticeable energy gain of the system: –146 kJ/mol in the case of Pd4, and –117 kJ/mol in the case of Pd9 . The adsorption energies of chloro-, bromo- and iodoanisole on Pd4⚹C6H6 were also calculated. The adsorption of iodoanisole was characterized by the highest energy gain of the system (–278 kJ/mol) and occurred dissociatively without activation, that fundamentally distinguished it from chloro- and bromoanisole. The data obtained can be used to explain the differences in the behavior of catalysts based on hyper- cross-linked polystyrene in cross-coupling reactions of various aryl halides and phenylboronic acid, and also the fact that aryl iodides can favor the formation of homogeneous forms of palladium.

Keywords: palladium, clusters, aryl halides, Suzuki cross-coupling, density functional theory

  • Elena S. Bakhvalova – postgraduate student, Regional Technological Centre, Tver State University
  • Alexey V. Bykov – Ph. D., Docent, Department of Biotechnology, Chemistry and Standardization, Tver State Technical University
  • Linda Zh. Nikoshvili – Ph. D., Docent, Department of Biotechnology, Chemistry and Standardization, Tver State Technical University
  • Lioubov . Kiwi-Minsker – Dr. Sc., Professor, Tver State University


Bakhvalova, E.S. Influence of halogen nature on the adsorption ability of aryl halides on palladium clusters / E.S. Bakhvalova, A.V. Bykov, L.Zh. Nikoshvili, L.. Kiwi-Minsker // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2021. — I. 13. — P. 646-654. DOI: 10.26456/pcascnn/2021.13.646. (In Russian).

Full article (in Russian): download PDF file


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