Mechanistic insight on the water exchange mechanism of [Zn(tren)H₂O]²⁺ and related complexes from a DFT study

Abstract

The 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 (I_a) water exchange pathway.

Graphical Abstract

Keywords:

• Reaction mechanism
• zinc
• tren
• DFT study
• water exchange

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft and the technical assistance of Dr. Jens Langer. We would like to thank Prof. Tim Clark and Prof. Petra Imhof for hosting this work at the CCC and the Regionales Rechenzentrum Erlangen (RRZE) for a generous allotment of computer time. B.M.A. thanks the Al-Balqa Applied University for their support. D.Ć. gratefully acknowledges financial support from the Ministry of Education and Science of the Republic of Serbia (Agreement No. 451-03-68/2022-14/200122).