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2 H magic-angle spinning NMR and powder diffraction study of deuterated paramagnetic copper(II) glycinato complexes. Information on crystallographic symmetries, stereo-isomerism, and molecular mobility available from ssNMR spectra (CROSBI ID 252827)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Szalontai, Gábor ; Csonka, Róbert ; Kaizer, József ; Bombicz, Petra ; Sabolović, Jasmina 2 H magic-angle spinning NMR and powder diffraction study of deuterated paramagnetic copper(II) glycinato complexes. Information on crystallographic symmetries, stereo-isomerism, and molecular mobility available from ssNMR spectra // Inorganica chimica acta, 472 (2018), 320-329. doi: 10.1016/j.ica.2017.05.071

Podaci o odgovornosti

Szalontai, Gábor ; Csonka, Róbert ; Kaizer, József ; Bombicz, Petra ; Sabolović, Jasmina

engleski

2 H magic-angle spinning NMR and powder diffraction study of deuterated paramagnetic copper(II) glycinato complexes. Information on crystallographic symmetries, stereo-isomerism, and molecular mobility available from ssNMR spectra

Effects of stereochemistry, polymorphism, crystal packing, and solid phase mobility on the 2H magic-angle spinning (MAS) NMR spectra of the paramagnetic Cu(II) glycinato complexes have been investigated. The reliability of information obtained from the spectra, such as symmetry relations within a molecule, number of chemical sites or molecules found in the asymmetric units, was confirmed by previously published X-ray crystal and molecular structures. From the 2H MAS spectra, complemented with powder diffractograms of the synthetized bis(glycinato-d4)copper(II) complexes, we could identify three solid phases, namely the cis aqua and non-aqua forms and the trans non-aqua crystals. A fourth sample was identified as octahedral copper(II) complex chain with bidentate glycine and NO3 ligands in the octahedral building units. Correlations between the sign and magnitude of the observed paramagnetic shifts and the number of bonds and/or the dihedral angles connecting the actual 2H nucleus and the paramagnetic center, useful in structural assignments, were revealed. The agreement of the 2H MAS NMR spectral information with the available crystal diffraction data forecast their applicability in NMR crystallographic works too.

2H MAS NMR Paramagnetic bis(glycinato-d4)copper(II) complexes ; Effects of crystallographic symmetry and molecular mobility ; Conformational dependence ; Karplus-like correlations

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Podaci o izdanju

472

2018.

320-329

objavljeno

0020-1693

1873-3255

10.1016/j.ica.2017.05.071

Povezanost rada

Fizika, Kemija

Poveznice
Indeksiranost