Detailed Investigation of Ligand Exchange Reaction Mechanisms on Solvated Be2+ Cations IX∇

Ćoćić D, Volkamer S, Nachtmann A, Puchta R, van Eldik R (2025)

Publication Type: Journal article

Publication year: 2025

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 129

Pages Range: 14841-14856

Journal Issue: 33

DOI: 10.1021/acs.jpcc.5c03999

Abstract

In this study, we report a detailed investigation of ligand exchange processes on solvated Be2+cations. The reactions under study included water exchange at [Be(H2O)4]2+, ammonia exchange on [Be(NH3)4]2+, hydrogen cyanide exchange on [Be(NCH)4]2+, SO2exchange on [Be(SO2)4]2+and SeO2exchange on [Be(SeO2)4]2+. Although these types of reactions were investigated in the past, this study employed a more thorough approach to investigate reaction mechanisms and was supplemented with additional computational chemistry parameters. Changes and evolution of those parameters along the reaction path were also monitored and recorded. All reactions were investigated for their potential to proceed via dissociative, associative, and/or interchange mechanisms. At the selected level of theory and within the framework of the chosen ligands, only interchange and dissociative mechanisms were identified for the ligand exchange reactions at Be2+. Where possible, these mechanisms were compared. Additionally, for all reactions, reaction force and reaction electronic flux were calculated. The evolution of the dipole moment and the NPA charge along the course of the reaction was also monitored. The findings obtained shed new light on the driving forces underlying the reaction mechanisms of ligand exchange processes on solvated Be2+cations.

Authors with CRIS profile

Rudi van Eldik Naturwissenschaftliche Fakultät

Involved external institutions

University of Kragujevac RS Serbia (RS) Technische Hochschule Nürnberg "Georg Simon Ohm" DE Germany (DE)

How to cite

APA:

Ćoćić, D., Volkamer, S., Nachtmann, A., Puchta, R., & van Eldik, R. (2025). Detailed Investigation of Ligand Exchange Reaction Mechanisms on Solvated Be2+ Cations IX∇. Journal of Physical Chemistry C, 129(33), 14841-14856. https://doi.org/10.1021/acs.jpcc.5c03999

MLA:

Ćoćić, Dušan, et al. "Detailed Investigation of Ligand Exchange Reaction Mechanisms on Solvated Be2+ Cations IX∇." Journal of Physical Chemistry C 129.33 (2025): 14841-14856.

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