Abstract
The electronic and ESR spectra of Cu(II)-exchanged zeolites were interpreted by means of ab initio calculations. The Cu(II) coordination in the crystal sites was studied by partial geometry optimizations of Cu(II) clusters using DFT. The corresponding Cu(II) ligand field spectrum and g-factors were calculated using multiconfigurational perturbation theory (CASPT2), and compared with experiment. It was shown that Cu(II) induces strong lattice deformations in the cation sites to achieve a four-fold planar coordination. The Cu(II) spectroscopic features are believed to be influenced by both the geometry and the Si/A1 distribution of the cation site.
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Groothaert, M.H., Schoonheydt, R.A., Delabie, A., Pierloot, K. (2001). Local Site Deformations in Zeolites by the Coordination of Cu(II). In: Centi, G., Wichterlová, B., Bell, A.T. (eds) Catalysis by Unique Metal Ion Structures in Solid Matrices. NATO Science Series, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0782-5_13
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DOI: https://doi.org/10.1007/978-94-010-0782-5_13
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