Mechanistic insight on the water exchange mechanism of [Zn(tren)H2O](2+) and related complexes from a DFT study
Alzoubi B, Cocic D, Puchta R, van Eldik R (2022)
Publication Type: Journal article
Publication year: 2022
Journal
DOI: 10.1080/00958972.2022.2068415
Abstract
The mechanisms for water exchange on [Zn(L)H2O](2+)center dot H2O (L = tren: tris(2-aminoethypamine, trep: tris(2-phosphinoethyl)phosphine, and tres: tris(2-arsinoethyl)arsine) were studied using density functional theory (B3LYP/6-311+G**) and evaluated by MP2 and B3LYP(PCM) energy calculations. The activation barriers for the water exchange reaction on [Zn(L)H2O](2+)center dot H2O (L = tren, trep and tres) are (B3LYP/6-311 - G**) 9.9, 10.13 and 11.23 kcal mol(-1), respectively. Topological analyses of the investigated ground state complexes were performed. The energy and structural data support an associative interchange (I-a) water exchange pathway.
Authors with CRIS profile
Ralph Puchta
Lehrstuhl für Anorganische und Metallorganische Chemie
Rudi van Eldik
Naturwissenschaftliche Fakultät
Involved external institutions
Serbia (RS)How to cite
APA:
Alzoubi, B., Cocic, D., Puchta, R., & van Eldik, R. (2022). Mechanistic insight on the water exchange mechanism of [Zn(tren)H2O](2+) and related complexes from a DFT study. Journal of Coordination Chemistry. https://doi.org/10.1080/00958972.2022.2068415
MLA:
Alzoubi, Basam, et al. "Mechanistic insight on the water exchange mechanism of [Zn(tren)H2O](2+) and related complexes from a DFT study." Journal of Coordination Chemistry (2022).
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