Coordination of Imidazoles by Cu(II) and Zn(II) as Studied by NMR Relaxometry, EPR, far-FTIR Vibrational Spectroscopy and Ab Initio Calculations: Effect of Methyl Substitution
Artikel i vetenskaplig tidskrift, 2010

Synthetic imidazole ligands are typically substituted at the N-1 ((1)-Im) position while natural imidazole ligands are substituted at the C-4 ((4)-Im) position. To outline the difference in coordination properties, the methyl-substituted imidazoles Me(4)-Im and Me(1)-Im were complexed with CuCl2 and ZnCl2 and investigated by NMR relaxometry, electron paramagnetic resonance, far-Fourier transform IR vibrational spectroscopy, and ab initio calculations. Me(4)-Im, Me(1)-Im, and Im in excess form the usual tetragonal D-4h [CuL4X2] complexes with CuCl2 whereas the methylated imidazoles form pseudotetrahedral C-2v, complexes instead of the usual octahedral O-h [ZnIm(6)](2+) complex. All imidazoles display a high degree of covalence in the M-L sigma- and pi-bonds and the pi-interaction strength affects the relative energies of complexation. Opportunities to tailor complexes by the chemical properties of the substituents are envisaged due to the role of the inductive and hyperconjugative effects, rather than position.


Markus Andersson

Chalmers, Kemi- och bioteknik, Teknisk ytkemi

Jesper Hedin

Chalmers, Kemi- och bioteknik, Teknisk ytkemi

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Jonas Nordström

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Magnus Nydén

SuMo Biomaterials

Chalmers, Kemi- och bioteknik, Teknisk ytkemi

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 114 50 13146-13153


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