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

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.

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

Chemical Communications ◽

10.1039/c6cc02542k ◽

2016 ◽

Vol 52 (45) ◽

pp. 7186-7204 ◽

Cited By ~ 131

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.

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First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1147-5 ◽

2012 ◽

Vol 131 (3) ◽

Cited By ~ 26

Author(s):

Alfonso Pedone ◽

Elisa Gambuzzi ◽

Gianluca Malavasi ◽

Maria Cristina Menziani

Keyword(s):

Solid State ◽

First Principles ◽

Solid State Nmr ◽

Nmr Spectra

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First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and B12X2 (X = P, As, O)

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04061d ◽

2021 ◽

Vol 23 (1) ◽

pp. 470-486

Author(s):

Martin Ludwig ◽

Harald Hillebrecht

Keyword(s):

Solid State ◽

First Principles ◽

Solid State Nmr ◽

Magic Angle Spinning ◽

First Principles Calculation ◽

Magic Angle ◽

First Principles Calculations ◽

Nuclear Magnetic Resonance Spectra ◽

Angle Spinning ◽

Rhombohedral Boron

This study reports on solid-state nuclear magnetic resonance spectra under magic angle spinning conditions of the rhombohedral structures α-B and B12P2 together with parameter sets from first principles calculations on α-B and B12X2 (X = P, As, O).

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First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

Vincenzo Barone - Highlights in Theoretical Chemistry ◽

10.1007/978-3-642-34462-6_9 ◽

2012 ◽

pp. 87-97

Author(s):

Alfonso Pedone ◽

Elisa Gambuzzi ◽

Gianluca Malavasi ◽

Maria Cristina Menziani

Keyword(s):

Solid State ◽

First Principles ◽

Solid State Nmr ◽

Nmr Spectra

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Complete 1H resonance assignment of β-maltose from 1H–1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)–13C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations

Physical Chemistry Chemical Physics ◽

10.1039/c001290d ◽

2010 ◽

Vol 12 (26) ◽

pp. 6970 ◽

Cited By ~ 71

Author(s):

Amy L. Webber ◽

Bénédicte Elena ◽

John M. Griffin ◽

Jonathan R. Yates ◽

Tran N. Pham ◽

...

Keyword(s):

Solid State ◽

Resonance Assignment ◽

First Principles ◽

Solid State Nmr ◽

Nmr Spectra

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

Journal of the American Chemical Society ◽

10.1021/ja074428a ◽

2007 ◽

Vol 129 (43) ◽

pp. 13213-13224 ◽

Cited By ~ 80

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

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Refined Structure Determination of Blue-Emitting Tris(8-hydroxyquinoline) Aluminum(III) (Alq3) by the Combined Use of Cross-Polarization/Magic-Angle Spinning13C Solid-State NMR and First-Principles Calculation

The Journal of Physical Chemistry C ◽

10.1021/jp404430v ◽

2013 ◽

Vol 117 (37) ◽

pp. 18809-18817 ◽

Cited By ~ 19

Author(s):

Furitsu Suzuki ◽

Tatsuya Fukushima ◽

Masashi Fukuchi ◽

Hironori Kaji

Keyword(s):

Solid State ◽

Structure Determination ◽

First Principles ◽

Solid State Nmr ◽

First Principles Calculation ◽

Magic Angle ◽

Cross Polarization ◽

Combined Use

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ChemInform Abstract: Using17O Solid-State NMR and First Principles Calculation to Characterize Structure and Dynamics in Inorganic Framework Materials

ChemInform ◽

10.1002/chin.200828222 ◽

2008 ◽

Vol 39 (28) ◽

Author(s):

Anne Soleilhavoup ◽

Matthew R. Hampson ◽

Stewart J. Clark ◽

John S. O. Evans ◽

Paul Hodgkinson

Keyword(s):

Solid State ◽

First Principles ◽

Solid State Nmr ◽

First Principles Calculation ◽

Framework Materials ◽

Structure And Dynamics ◽

Inorganic Framework

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Solid-State NMR and Resonance Raman Studies of Ultramarine Pigments

MRS Proceedings ◽

10.1557/proc-852-oo5.4 ◽

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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