Apparent or real water exchange reactions on [Zn(H 2O) 4(L)] 2+·2H 2O (L = sp-nitrogen donor ligands)? A quantum chemical investigation
Alzoubi B, Walther M, Puchta R, van Eldik R (2012)
Publication Type: Journal article
Publication year: 2012
Journal
Book Volume: 41
Pages Range: 6932-6941
Journal Issue: 23
DOI: 10.1039/c2dt30158j
Abstract
The exchange of a second coordination sphere water molecule in [Zn(H 2O) 4(L)] 2+·2H 2O (L = HN 3, HCN, FCN, ClCN, BrCN, CH 3CN, (C 4H 3)CN, PhCN, (CH 3) 3CCN, CF 3CN, CCl 3CN, CHCl 2CN, and CH 2ClCN) against a coordinated water molecule was studied by quantum chemical calculations (RB3LYP/6-311+G**). The complete reaction consists of an associative binding of one H 2O from the second coordination sphere leading to a six-coordinate intermediate [Zn(H 2O) 5(L)] 2+·H 2O, followed by the dissociation of a water molecule to reach the product state [Zn(H 2O) 4(L)] 2+·2H 2O. For a real water exchange reaction to occur two different transition states have to be included, otherwise only an apparent water exchange reaction takes place. For the water exchange reaction in [Zn(H 2O) 4(L)] 2+·2H 2O, nearly iso-energetic cis- and trans-orientated transition states are crossed. The gas-phase proton affinity of L shows instructive correlations with structural parameters and energy gaps for the investigated reactions. © 2012 The Royal Society of Chemistry.
Authors with CRIS profile
How to cite
APA:
Alzoubi, B., Walther, M., Puchta, R., & van Eldik, R. (2012). Apparent or real water exchange reactions on [Zn(H 2O) 4(L)] 2+·2H 2O (L = sp-nitrogen donor ligands)? A quantum chemical investigation. Dalton Transactions, 41(23), 6932-6941. https://doi.org/10.1039/c2dt30158j
MLA:
Alzoubi, Basam, et al. "Apparent or real water exchange reactions on [Zn(H 2O) 4(L)] 2+·2H 2O (L = sp-nitrogen donor ligands)? A quantum chemical investigation." Dalton Transactions 41.23 (2012): 6932-6941.
BibTeX: Download
