Periodic ab initio calculation of nuclear quadrupole parameters as an assignment tool in solid-state NMR spectroscopy: applications to 23Na NMR spectra of crystalline materials

2005 ◽  
Vol 27 (3) ◽  
pp. 155-164 ◽  
Author(s):  
Clive Johnson ◽  
Elaine A. Moore ◽  
Michael Mortimer
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Ab Initio Calculation ◽  
Nmr Spectra ◽  
Crystalline Materials ◽  
Quadrupole Parameters ◽  
Nuclear Quadrupole ◽  
23Na Nmr

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals 17O solid-state NMR spectroscopy of A2B2O7 oxides: quantitative isotopic enrichment and spectral acquisition?

RSC Advances ◽  
2018 ◽  
Vol 8 (13) ◽  
pp. 7089-7101 ◽  
Author(s):  
Arantxa Fernandes ◽  
Robert F. Moran ◽  
Scott Sneddon ◽  
Daniel M. Dawson ◽  
David McKay ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Isotopic Enrichment ◽  
Ceramic Oxides ◽  
Solid State Nmr Spectroscopy

Investigation of the conditions required for quantitative isotopic enrichment and the acquisition of quantitative 17O NMR spectra of ceramic oxides.

scholarly journals DNP-enhanced ultrawideline 207Pb solid-state NMR spectroscopy: an application to cultural heritage science

2017 ◽  
Vol 46 (11) ◽  
pp. 3535-3540 ◽  
Author(s):  
Takeshi Kobayashi ◽  
Frédéric A. Perras ◽  
Anna Murphy ◽  
Yao Yao ◽  
Jaclyn Catalano ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Cultural Heritage ◽  
Dynamic Nuclear Polarization ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Nuclear Polarization ◽  
Lead Compounds ◽  
Heritage Science ◽  
Cultural Heritage Objects

Dynamic nuclear polarization (DNP) is used to enhance the (ultra)wideline 207Pb solid-state NMR spectra of lead compounds of relevance in the preservation of cultural heritage objects.

scholarly journals A Picture of Disorder in Hydrous Wadsleyite—Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching

2019 ◽  
Vol 141 (7) ◽  
pp. 3024-3036 ◽  
Author(s):  
David McKay ◽  
Robert F. Moran ◽  
Daniel M. Dawson ◽  
John M. Griffin ◽  
Simone Sturniolo ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Random Structure ◽  
Solid State Nmr Spectroscopy

Solid-State NMR and Resonance Raman Studies of Ultramarine Pigments

2004 ◽  
Vol 852 ◽  
Author(s):  
Eleonora Del Federico ◽  
Wolfgang Schoefberger ◽  
Rajeev Kumar ◽  
Wen Ling ◽  
Sofia M. Kapetanaki ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Resonance Raman ◽  
Paramagnetic Species ◽  
Guest Molecules ◽  
Preliminary Results ◽  
Nmr Parameters ◽  
Ultramarine Pigments

ABSTRACTWe report on a study of ultramarine pigments via Colorimetry, resonance Raman, and 27Al, 29Si solid-state NMR spectroscopy. NMR parameters are shown to correlate well with the intensities of Raman signals corresponding to the chromophores S3−. and S2−.. Further, a correlation is established between the colorimetric parameters L* (lightness) and C* (chromaticity) and the paramagnetic shift in NMR spectra for both 27Al and 29Si. The parameter h (hue) appeared not to vary over the range of paramagnetic host concentrations studied. Preliminary results on faded pigments in both acidic and basic media show that the concentration of diamagnetic guest molecules in the sodalite lattice rises, and some of the paramagnetic species are replaced.

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