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

Dalton Transactions : an International Journal of Inorganic Chemistry
Stefano TodiscoPiero Mastrorilli

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.

References

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Apr 22, 2016·Chemistry : a European Journal·Piero MastrorilliGiacomo Saielli

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Citations

Nov 9, 2019·Magnetic Resonance in Chemistry : MRC·Leonid B Krivdin
May 7, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Stefano TodiscoPiero Mastrorilli
May 6, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Giacomo Saielli
Apr 2, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Consuelo FortuñoStefano Todisco
Oct 30, 2021·Physical Chemistry Chemical Physics : PCCP·Louise M Debefve, Christopher J Pollock

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Methods Mentioned

BETA
NMR

Software Mentioned

WSOLIDS
SIMPSON
Amsterdam Density - Functional ( ADF
Graphical Herzfeld Berger

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