Issue 38, 2007
From the journal:

Chemical Communications

[FeIII(tmdta)]––twist-boat/half-chairconformer ratio reliably deduced from DFT-calculated Raman spectra†

Roland Meier,*a   Joachim Maigut,a   Bernd Kallies,*b   Nicolai Lehnert,*c   Florian Paulat,c   Frank W. Heinemann,a   Gernot Zahn,d   Martin P. Feth,e   Harald Krautscheidf  and  Rudi van Eldika  

* Corresponding authors

a Institute for Inorganic Chemistry, University of Erlangen-Nürnberg, Egerlandstraße 1, Germany

b Zuse Institute Berlin, Takustraße 7, Germany

c Department of Chemistry, The University of Michigan, 930 N. University, Ann Arbor, USA

d MPI für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, Germany

e ALTANA Pharma AG, A Member of the NYCOMED Group, Physicochemical Research, Byk-Gulden-Straße 2, Germany

f Institute of Inorganic Chemistry, University of Leipzig, Johannisallee 29, Germany

Abstract

The equilibrium between the twist-boat (tb) and half-chair (hc) conformers of the central diamine chelate ring of [FeIII(tmdta)]– in solids and aqueous solution has been studied by Raman spectroscopy, supported by calculated Raman spectra using Density Functional Theory.

Graphical abstract: [FeIII(tmdta)]––twist-boat/half-chairconformer ratio reliably deduced from DFT-calculated Raman spectra

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Article information

DOI
https://doi.org/10.1039/B708437D
Article type
Communication
Submitted
04 Jun 2007
Accepted
10 Aug 2007
First published
20 Aug 2007

Chem. Commun., 2007, 3960-3962

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[FeIII(tmdta)]––twist-boat/half-chairconformer ratio reliably deduced from DFT-calculated Raman spectra

R. Meier, J. Maigut, B. Kallies, N. Lehnert, F. Paulat, F. W. Heinemann, G. Zahn, M. P. Feth, H. Krautscheid and R. van Eldik, Chem. Commun., 2007, 3960 DOI: 10.1039/B708437D

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