Journal article


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


Publication Details
Author(s): Puchta R, van Eikema Hommes N, Meier R, van Eldik R
Publisher: Royal Society of Chemistry
Publication year: 2006
Journal issue: 28
Pages range: 3392-3395
ISSN: 1477-9226
eISSN: 1477-9234

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).



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://dx.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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