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Investigation of water substitution at Ru II complexes by conceptual density function theory approach
Author(s) -
Ćoćić Dušan,
Petrović Biljana,
Puchta Ralph,
Chrzanowska Marta,
Katafias Anna,
Eldik Rudi
Publication year - 2022
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26878
Subject(s) - chemistry , density functional theory , reaction mechanism , computational chemistry , intermolecular force , chemical reaction , pyridine , medicinal chemistry , molecule , organic chemistry , catalysis
In this paper, we investigated water exchange reactions and substitution of aqua Ru II complexes of general formula [Ru(terpy)(N^N)(H 2 O)] 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 ξ , 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.