Naslov
SSNMR SPECTROSCOPY, CRYSTALLOGRAPHY AND COMPUTATION OF PARAMAGNETIC BIS AMINO ACID (ĸ2N, O) COPPER(II) COMPLEXES. A JOINT APPROACH.

Autori
Szalontai, Gábor ; Sabolović, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
SMARTER6, Book of Abstracts / Krajnc, Andraž ; Čendak, Tomaž ; Mali, Gregor - Ljubljana : National Institute of Chemistry, Slovenija, 2018, 26-26

ISBN
978-961-6104-39-5

Skup
6th SMARTER conference, Structure elucidation by combining Magnetic Resonance, Computational Modelling and Diffraction

Mjesto i datum
Ljubljana, Slovenija, 02.09.2018. - 06.09.2018

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper(II) ; amino acid ; solid state NMR ; Fermi contact shift ; DFT

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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