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31P and 195Pt Solid-State NMR and DFT Studies on Platinum(I) and Platinum(II) Complexes

Abstract

31P and 195Pt solid state NMR spectra on 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 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 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 the most important contributions to 195Pt and 31P shielding.

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Publication details

The article was accepted on 11 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8DT01561A
Citation: Dalton Trans., 2018, Accepted Manuscript
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    31P and 195Pt Solid-State NMR and DFT Studies on Platinum(I) and Platinum(II) Complexes

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

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