Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/14991
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dc.contributor.authorAlzoubi, Basam-
dc.contributor.authorĆoćić, Dušan-
dc.contributor.authorPuchta, Ralph-
dc.contributor.authorvan Eldik R.-
dc.date.accessioned2022-09-13T11:41:52Z-
dc.date.available2022-09-13T11:41:52Z-
dc.date.issued2022-
dc.identifier.issn0095-8972-
dc.identifier.urihttps://scidar.kg.ac.rs/handle/123456789/14991-
dc.description.abstractThe mechanisms for water exchange on [Zn(L)H2O]2+⋅H2O (L = tren: tris(2-aminoethyl)amine, 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+⋅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 (Ia) water exchange pathway.-
dc.rightsrestrictedAccess-
dc.sourceJournal of Coordination Chemistry-
dc.titleMechanistic insight on the water exchange mechanism of [Zn(tren)H<inf>2</inf>O]<sup>2+</sup> and related complexes from a DFT study-
dc.typearticle-
dc.identifier.doi10.1080/00958972.2022.2068415-
dc.identifier.scopus2-s2.0-85132665224-
Appears in Collections:Faculty of Science, Kragujevac

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