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Issue 27, 2018
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31P and 195Pt solid-state NMR and DFT studies on platinum(I) and platinum(II) complexes

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Abstract

31P and 195Pt solid state NMR spectra of anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under cross polarization/magic-angle spinning conditions (31P) or with the cross polarization/Carr–Purcell–Meiboom–Gill pulse sequence (195Pt) and compared to the data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA spin–orbit level. A good agreement with the experimental results was found and it was possible to rationalize the chemical shift differences of 195Pt and 31P nuclei between compounds 3 and 4 as mostly due to a change (in opposite directions for 195Pt and 31P) of the principal component of the shielding tensor perpendicular to the molecular plane defined by the Pt and P atoms. Paramagnetic and spin–orbit terms were found to be the most important contributions to 195Pt and 31P shielding.

Graphical abstract: 31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

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Publication details

The article was received on 19 Apr 2018, accepted on 11 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8DT01561A
Citation: Dalton Trans., 2018,47, 8884-8891
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    31P and 195Pt solid-state NMR and DFT studies on platinum(I) and platinum(II) complexes

    S. Todisco, G. Saielli, V. Gallo, M. Latronico, A. Rizzuti and P. Mastrorilli, Dalton Trans., 2018, 47, 8884
    DOI: 10.1039/C8DT01561A

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