Issue 12, 2004
From the journal:

Organic & Biomolecular Chemistry

Conformational analysis of mixed oxathia crown ethers and their complexational ability towards Ag(i) and Pd(ii)—an experimental solution NMR and theoretical molecular modelling study

Anja Holzberger,a   Hans-Jürgen Holdta  and  Erich Kleinpeter*a  

* Corresponding authors

a Universität Potsdam, Chemisches Institut, P.O. Box 69 15 53, D-14415 Potsdam, Germany

Abstract

Both the conformation and flexibility of four mixed oxathia crown ethers and their Ag(I) and Pd(II) complexes were studied by 1H NMR (δ, J, NOE, T1), 13C NMR, dynamic 1H NMR spectroscopy and molecular modelling. The stoichiometry and stability constants of the complexes were determined from corresponding Job's plots in the case of Ag(I) complexes as the interchange between free and complexed states was fast on the NMR timescale; interchange for the Pd(II) complexes was sufficiently slow such that distinct sub-spectra were observable for the free and complexed states. In all cases where complexation was observed, 1 : 1 complexes were formed. Global minima structures determined from the modelling studies were analysed with respect to the barriers to ring interconversion, the flexibility of the species in solution and the preferred complexation of Ag(I) and Pd(II) to the sulfur atoms of the crown ethers.

Graphical abstract: Conformational analysis of mixed oxathia crown ethers and their complexational ability towards Ag(i) and Pd(ii)—an experimental solution NMR and theoretical molecular modelling study

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Article information

DOI
https://doi.org/10.1039/B402224F
Article type
Paper
Submitted
12 Feb 2004
Accepted
08 Apr 2004
First published
19 May 2004

Org. Biomol. Chem., 2004,2, 1691-1697

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Conformational analysis of mixed oxathia crown ethers and their complexational ability towards Ag(I) and Pd(II)—an experimental solution NMR and theoretical molecular modelling study

A. Holzberger, H. Holdt and E. Kleinpeter, Org. Biomol. Chem., 2004, 2, 1691 DOI: 10.1039/B402224F

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