[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.
Meier
Roland
R
Institute for Inorganic Chemistry, University of Erlangen-Nürnberg, Egerlandstrasse 1, 91058 Erlangen, Germany.
Maigut
Joachim
J
Kallies
Bernd
B
Lehnert
Nicolai
N
Paulat
Florian
F
Heinemann
Frank W
FW
Zahn
Gernot
G
Feth
Martin P
MP
Krautscheid
Harald
H
van Eldik
Rudi
R
D003959:Diamines / Q000737:chemistry; D005290:Ferric Compounds / Q000737:chemistry*; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman / Q000379:methods*
D003959:Diamines; D005290:Ferric Compounds; C009475:trimethylenediamine