A new enantiomerization mechanism for tripodal penta-coordinate Zn-II(nta) complexes. Theoretical clarification of the observed H-1 NMR spectrum

Puchta R, van Eikema Hommes N, Meier R, van Eldik R (2006)

Publication Status: Published

Publication Type: Journal article

Publication year: 2006

Journal

Dalton Transactions Royal Society of Chemistry

Publisher: Royal Society of Chemistry

Pages Range: 3392-3395

Journal Issue: 28

DOI: 10.1039/b602792j

Abstract

Based on DFT calculations (RB3LYP/LANL2DZp), the unexpected single-line H-1 NMR spectrum of Zn-II (nta), nta = 2,2',2"-nitrilotriacetate, can be ascribed to a non-dissociative enantiornerization process (delta delta delta reversible arrow lambda lambda lambda) from C, via C-3v to C-3' 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, N-2, O(CH3)(2)), but more so on the overall charge of the complex. The energy barrier for enantiornerization 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).

Authors with CRIS profile

Ralph Puchta Naturwissenschaftliche Fakultät Nicolaas van Eikema Hommes Computer-Chemie-Centrum (CCC) Roland Meier Lehrstuhl für Anorganische und Metallorganische Chemie Rudi van Eldik Naturwissenschaftliche Fakultät

How to cite

APA:

Puchta, R., van Eikema Hommes, N., Meier, R., & van Eldik, R. (2006). A new enantiomerization mechanism for tripodal penta-coordinate Zn-II(nta) complexes. Theoretical clarification of the observed H-1 NMR spectrum. Dalton Transactions, 28, 3392-3395. https://doi.org/10.1039/b602792j

MLA:

Puchta, Ralph, et al. "A new enantiomerization mechanism for tripodal penta-coordinate Zn-II(nta) complexes. Theoretical clarification of the observed H-1 NMR spectrum." Dalton Transactions 28 (2006): 3392-3395.

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