SSNMR SPECTROSCOPY, CRYSTALLOGRAPHY AND COMPUTATION OF PARAMAGNETIC BIS AMINO ACID (ĸ2N, O) COPPER(II) COMPLEXES. A JOINT APPROACH. (CROSBI ID 672531)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Szalontai, Gábor ; Sabolović, Jasmina
engleski
SSNMR SPECTROSCOPY, CRYSTALLOGRAPHY AND COMPUTATION OF PARAMAGNETIC BIS AMINO ACID (ĸ2N, O) COPPER(II) COMPLEXES. A JOINT APPROACH.
Stereochemistry of Cu(II) complexes of simple amino acids (glycine, alanine, valine, leucine, and isoleucine) has been studied by ssNMR spectroscopy, X-ray diffraction and computational methods [1-3]. The presence of unpaired electron makes the NMR spectroscopy of these complexes challenging, at the same time, good quality spectra, if available, are extremely informative. The recently developed very-fast MAS technique [4] makes possible the efficient recording of such spectra (13C, 2H). Due to the hardly predictable paramagnetic effects of the Cu(II) ion the assignments are often problematic. Calculations based on the Density Functional Theory (DFT) of the induced dominant Fermi contact shifts of molecules embedded in the crystal lattice proved to be useful assignment aids both for 13C and 2H solidstate spectra. ssNMR spectra of the bulk crystalline phase provide complementary data on the symmetry relations, number of crystallography independent sites and their relative quantities. We have studied Cu(II) complexes prepared by using deuterated ligands too. It turned out that the 2H MAS spectra are extremely informative not only from the point of view of solidstate dynamics but, due to the paramagnetic effects, also from the point of the stereochemisty of the complexes. In the frequent case of missing single-crystal structure the NMR constraints may help the refinement process of structures arising from powder diffraction data. REFERENCES [1] Gábor Szalontai, Jasmina Sabolović, Marijana Marković, Szabolcs Balogh, Eur. J. Inorg. Chem., 2014, 3330-3340. [2] Gábor Szalontai, Róbert Csonka, Gábor Speier, József Kaizer, Jasmina Sabolović, Inorg. Chem., 2015, 54, 4663-4677. [3] Gábor Szalontai, Róbert Csonka, József Kaizer, Petra Bombicz, Jasmina Sabolović, Inorganica Chimica Acta, 2018, 472, 320-329. [4] N.P. Wrickramashinghe, M.A. Shaibet, C.H. Jones, L.B. Casablanca, A.C.de Dios, J.S. Harwood and Y. Ishii, J. Phys. Chem., 2008, 128, 052210.
copper(II) ; amino acid ; solid state NMR ; Fermi contact shift ; DFT
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Podaci o prilogu
26-26.
2018.
objavljeno
Podaci o matičnoj publikaciji
SMARTER6, Book of Abstracts
Krajnc, Andraž ; Čendak, Tomaž ; Mali, Gregor
Ljubljana: National Institute of Chemistry, Slovenija
978-961-6104-39-5
Podaci o skupu
6th SMARTER conference, Structure elucidation by combining Magnetic Resonance, Computational Modelling and Diffraction
predavanje
02.09.2018-06.09.2018
Ljubljana, Slovenija