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Issue 28, 2006
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A new enantiomerization mechanism for tripodal penta-coordinate ZnII(nta) complexes. Theoretical clarification of the observed 1H NMR spectrum

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Abstract

Based on DFT calculations (RB3LYP/LANL2DZp), the unexpected single-line 1H NMR spectrum of ZnII(nta), nta = 2,2′,2″-nitrilotriacetate, can be ascribed to a non-dissociative enantiomerization process (δδδ ⇌ λλλ) from C3viaC3v to C3′ symmetry. The energy barrier is rather low and depends to a lesser extent on the nature of the co-ligand in [Zn(nta)X]2− (X: H, CH3 NH2, OCH3, F, Cl, Br, I) and [Zn(nta)Y] (Y: NCH, CO, N2, O(CH3)2), but more so on the overall charge of the complex. The energy barrier for enantiomerization of [Zn(nta)X]2− is between 5.7 and 6.7 kcal mol−1, and for [Zn(nta)Y] between 2.2 and 3.1 kcal mol−1.

Graphical abstract: A new enantiomerization mechanism for tripodal penta-coordinate ZnII(nta) complexes. Theoretical clarification of the observed 1H NMR spectrum

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Publication details

The article was received on 23 Feb 2006, accepted on 11 Apr 2006 and first published on 08 May 2006


Article type: Communication
DOI: 10.1039/B602792J
Citation: Dalton Trans., 2006,0, 3392-3395
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    A new enantiomerization mechanism for tripodal penta-coordinate ZnII(nta) complexes. Theoretical clarification of the observed 1H NMR spectrum

    R. Puchta, N. van Eikema Hommes, R. Meier and R. van Eldik, Dalton Trans., 2006, 0, 3392
    DOI: 10.1039/B602792J

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