Metal ions are essential elements providing coordination complexes with organic or inorganic ligands. A prerequisite for the modeling of the reactivity of catalysts or enzymes containing metal ions such as metallozeolites or metalloproteins is to know the environment of the metal active site consisting of metal with its first coordination sphere. In particular, it is important to know the coordination number of the metal ion because it changes substantially coordination complex properties. We were interested in exploring response properties using computational chemistry using DFT calculations and compared them with experimental results (EXAFS, NMR, EPR and IR) to calculate the coordination number of different metals. We show how we could predict the coordination of copper in zeolites and in metalloproteins using DFT calculations.^1-3 Finally, we show that in the presence of solvent molecules, calculations of magnetic properties (g tensor from EPR spectra) of copper coordination complexes using a parametrized method quickly provide very suitable information of the coordination of the metal ion.⁴

References:

[1] A Theoretical Study of Cu(II) Sites in a Faujasite-Type Zeolite: Structures and Electron Paramagnetic Resonance Hyperfine Coupling Constants, Berthomieu, D., J.-M. Ducere, and A. Goursot. J. Phys. Chem. B 2002.106, p7483-7488.

[2] Berthomieu, D.; Gervais, C.; Renaudin, G.; Reinholdt, M.; Sene, S.; Smith, M. E.; Bonhomme, C.; Laurencin, D. Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling. Chem. Eur. J. Inorg. Chem.2015, 1182–1191

[3] Marboutin, L., H. Petitjean, B. Xerri, N. Vita, F. Dupeyrat, J.-P. Flament, D. Berthomieu and C. Berthomieu. Profiling the Active Site of a Copper Enzyme through Its Far-Infrared Fingerprint Angewandte Chemie-International Edition, 2011, 50(35), p. 8062-8066

[4] Giard, A.; Xerri, B.; Ciofini, I.; Berthomieu, D. Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach. Chem. Phys. Lett. 2014, 614, 226-233