title: [FeIII(tmdta)]--twist-boat/half-chair conformer ratio reliably deduced from DFT-calculated Raman spectra.
abstract: 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.
authors: Institute for Inorganic Chemistry, University of Erlangen-Nürnberg, Egerlandstrasse 1, 91058 Erlangen, Germany.
authors: Roland
authors: R
authors: Meier
authors: Joachim
authors: J
authors: Maigut
authors: Bernd
authors: B
authors: Kallies
authors: Nicolai
authors: N
authors: Lehnert
authors: Florian
authors: F
authors: Paulat
authors: Frank W
authors: FW
authors: Heinemann
authors: Gernot
authors: G
authors: Zahn
authors: Martin P
authors: MP
authors: Feth
authors: Harald
authors: H
authors: Krautscheid
authors: Rudi
authors: R
authors: van Eldik
mesh_terms: D003959:Diamines / Q000737:chemistry; D005290:Ferric Compounds / Q000737:chemistry*; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D003959:Diamines; D005290:Ferric Compounds; C009475:trimethylenediamine