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.

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.

Postsynthetic modification of an imine-based microporous organic network

2011 ◽  
Vol 89 (5) ◽  
pp. 577-582 ◽  
Author(s):  
Phillip A. Kerneghan ◽  
Shira D. Halperin ◽  
David L. Bryce ◽  
Kenneth E. Maly
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Acetic Anhydride ◽  
Small Molecules ◽  
Solid State Nmr ◽  
Gas Adsorption ◽  
Guest Molecules ◽  
Adsorption Studies ◽  
Postsynthetic Modification ◽  
Enhanced Resistance

A highly cross-linked microporous organic network with imine linkers was prepared by condensation of tetrakis(4-aminophenyl)methane with terephthaldehyde. Gas adsorption studies indicate that the material exhibits permanent microporosity, and guest exchange experiments demonstrate that small molecules can diffuse into the network. Postsynthetic modification of this microporous network was achieved by treatment with borane in THF, which reduced the imine groups to the corresponding amines as shown by IR and 13C CP-MAS solid-state NMR spectroscopy. The resulting material showed enhanced resistance to acidic hydrolysis compared with the imine precursor, and retained its ability to absorb guest molecules. The amine network was amenable to further postsynthetic modifications. Specifically, acetylation of this network using acetic anhydride was demonstrated.

scholarly journals First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds II: the orthorhombic phases MgB7 and MgB12C2 and the boron modification γ-B28

2021 ◽  
Vol 23 (6) ◽  
pp. 3883-3897
Author(s):  
Martin Ludwig ◽  
Harald Hillebrecht
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculation ◽  
Nmr Parameters ◽  
Boron Modification

After referencing 11B NMR spectra for molecular icosahedral boranes and the subsequent transfer to boron-rich borides of the α-rB12 type, we show that NMR spectra of borides with four or five symmetry-independent boron atoms can also be calculated.

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.

17O and29Si NMR Parameters of MgSiO3Phases from High-Resolution Solid-State NMR Spectroscopy and First-Principles Calculations

2007 ◽  
Vol 129 (43) ◽  
pp. 13213-13224 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
Andrew J. Berry ◽  
Daniel J. Frost ◽  
Alan Gregorovic ◽  
Chris J. Pickard ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
High Resolution ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations ◽  
Solid State Nmr Spectroscopy ◽  
Nmr Parameters

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 The Study of Water Sorption with Hydrolysis Lignin by Solid-State NMR Spectroscopy

2019 ◽  
Vol 21 (4) ◽  
pp. 325
Author(s):  
S.L. Shestakov ◽  
Yu.A. Popova ◽  
A.Yu. Kozhevnikov ◽  
D.S. Kosyakov ◽  
S.A. Sypalov
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Water Sorption ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
13C Nmr Spectroscopy ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Hydrolysis Lignin ◽  
Solid State Nmr Spectroscopy

Hydrolysis lignin is formed as a by-product of cellulose production and has limited industrial application. The ability of hydrolysis lignin to absorb and retain some water is important aspect for the study of its properties and modification methods. The processes of water sorption by hydrolysis lignin were studied with solid-state NMR spectroscopy. The samples were humidified in desiccators containing different saturated salts solutions with different relative air humidity above them. The sorption capacity of the samples was determined by water sorbed from the air, and it was found that lignin absorbs the amount of water equal to 40% of sample weight at maximum relative humidity of the air. The cross-polarization (CP) and magic angle spinning (MAS) methods were used to register solid-state NMR spectra. Using the 1H-NMR spectra, it was found that the hydrolysis lignin is hydrated in the whole volume, and the water penetrates into the deep layers of polymer, however, the distribution of water at the likely sorption sites is uneven. It was obtained with use of 13C-NMR spectroscopy that hydrolysis lignin hydrates in both hydrophilic and hydrophobic regions of the macromolecule, and the bulk of sorbed water (~64%) concentrates around the hydroxyl and methoxyl groups of lignin and polysaccharide residues.

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