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

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

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

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2007-01 (38), p.3960-3962
Hauptverfasser: Meier, Roland, Maigut, Joachim, Kallies, Bernd, Lehnert, Nicolai, Paulat, Florian, Heinemann, Frank W, Zahn, Gernot, Feth, Martin P, Krautscheid, Harald, van Eldik, Rudi
Format: Artikel
Sprache:eng
Schlagworte:
Diamines - chemistry
Ferric Compounds - chemistry
Molecular Conformation
Spectrum Analysis, Raman - methods
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Zusammenfassung:The equilibrium between the twist-boat (tb) and half-chair (hc) conformers of the central diamine chelate ring of [Fe(III)(tmdta)]- in solids and aqueous solution has been studied by Raman spectroscopy, supported by calculated Raman spectra using Density Functional Theory.
ISSN:1359-7345
1364-548X
DOI:10.1039/b708437d