Investigation of water substitution at Ru-II complexes by conceptual density function theory approach
Cocic D, Petrovic B, Puchta R, Chrzanowska M, Katafias A, van Eldik R (2022)
Publication Type: Journal article
Publication year: 2022
Journal
DOI: 10.1002/jcc.26878
Abstract
In this paper, we investigated water exchange reactions and substitution of aqua Ru-II complexes of general formula [Ru(terpy)(N<^>N)(H2O)](2+) (where N<^>N = ethylenediamine (en), 1,2-(aminomethyl)pyridine (ampy) and 2,2 '-bipyridine (bipy)) by ammonia and thioformaldehyde. These reactions were studied in detail by applying conceptual density functional theory. This approach enabled us to gain further insight into the underlying reaction mechanism at the microscopic level (involving only direct participants of the reaction, without the influence of the solvent) and to put the concept of reaction mechanism on a quantitative basis. The course of the chemical reaction along the reaction coordinate xi, is rationalized in terms of reaction energy, force, dipole moment, and reaction electronic flux (REF). The results yield and characterize the significant influence of an intermolecular hydrogen bond formed between the entering and the spectator ligand to the overall energy barrier of the reactions.
Authors with CRIS profile
Ralph Puchta
Lehrstuhl für Anorganische und Metallorganische Chemie
Rudi van Eldik
Naturwissenschaftliche Fakultät
Involved external institutions
University of Kragujevac
Serbia (RS)
Nicolaus Copernicus University (NCU) / Uniwersytet Mikołaja Kopernika w Toruniu (UMK)
Poland (PL)
Serbia (RS)
Nicolaus Copernicus University (NCU) / Uniwersytet Mikołaja Kopernika w Toruniu (UMK)
Poland (PL)
How to cite
APA:
Cocic, D., Petrovic, B., Puchta, R., Chrzanowska, M., Katafias, A., & van Eldik, R. (2022). Investigation of water substitution at Ru-II complexes by conceptual density function theory approach. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.26878
MLA:
Cocic, Dusan, et al. "Investigation of water substitution at Ru-II complexes by conceptual density function theory approach." Journal of Computational Chemistry (2022).
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