CeTiO2N oxynitride perovskite : paramagnetic N-14 MAS NMR without paramagnetic shifts

• N-14 magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of diamagnetic LaTiO2N perovskite oxynitride and its paramagnetic counterpart CeTiO2N are presented. The latter, to the best of our knowledge, constitutes the first high-resolution N-14 MAS NMR spectrum collected from a paramagnetic solid material. The unpaired 4f-electrons in CeTiO2N do not induce a paramagnetic N-14 NMR shift. This is remarkable given the direct Ce-N contacts in the structure for which ab initio calculations predict substantial Ce -> N-14 contact shift interaction. The same effect is revealed with N-14 MAS NMR for SrWO2N (unpaired 5d-electrons).

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

DLPNO-CCSD

lanthanides

N-14 MAS NMR

paramagnetic NMR

perovskites

Publikations- och innehållstyp

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