NMR conformational study of the lanthanide(III) complexes of DOTA in aqueous solution

M. P M Marques, C. F G C Geraldes, A. D. Sherry, A. E. Merbach, H. Powell, D. Pubanz, S. Aime, M. Botta

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Variable temperature NMR spectroscopy studies of lanthanide(III) complexes with 1,4,7,10-tetraazacyclododecane-N,N′,N″,N‴-tetraacetic acid (DOTA) provide evidence of the presence of two isomeric forms in aqueous solution. An NMR study was performed in order to gain structural information on the two isomeric species, using a fitting procedure of calculated to experimental dipolar contributions to the paramagnetic shifts. The two isomers show to have identical macrocyclic ring conformations and differ only in the coordination or orientation of the acetate arms of the ligand, yielding either square prismatic and square anti-prismatic coordination geometries, or octadentate and heptadentate coordinations of the ligand relative to the lanthanide ion. Analysis of the dipolar shifts is consistent with both types of acetate conformational equilibria.

Original languageEnglish (US)
Pages (from-to)303-307
Number of pages5
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - Jul 15 1995



  • Aqueous solution
  • Chelates
  • Nuclear magnetic resonance

ASJC Scopus subject areas

  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Chemistry
  • Metals and Alloys

Cite this

Marques, M. P. M., Geraldes, C. F. G. C., Sherry, A. D., Merbach, A. E., Powell, H., Pubanz, D., ... Botta, M. (1995). NMR conformational study of the lanthanide(III) complexes of DOTA in aqueous solution. Journal of Alloys and Compounds, 225(1-2), 303-307. https://doi.org/10.1016/0925-8388(94)07083-0