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The mechanisms for water exchange on [Zn(L)H 2 O] 2+ ⋅H 2 O (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)H 2 O] 2+ ⋅H 2 O (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.

Mechanistic insight on the water exchange mechanism of [Zn(tren)H 2 O] 2+ and related complexes from a DFT study