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

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).

scholarly journals Characterising the role of water in sildenafil citrate by NMR crystallography

CrystEngComm ◽  
2016 ◽  
Vol 18 (6) ◽  
pp. 1054-1063 ◽  
Author(s):  
Anuji Abraham ◽  
David C. Apperley ◽  
Stephen J. Byard ◽  
Andrew J. Ilott ◽  
Andrew J. Robbins ◽  
...  
Keyword(s):  
First Principles ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
First Principles Calculation ◽  
Sildenafil Citrate ◽  
Magic Angle ◽  
Nmr Techniques ◽  
Nmr Crystallography ◽  
Angle Spinning

A combination of solid-state NMR techniques, including 13C/1H correlation, 2H magic-angle spinning NMR and first principles calculation are employed to characterise the role of water in different hydration states of sildenafil citrate.

scholarly journals Combination of solid state NMR and DFT calculation to elucidate the state of sodium in hard carbon electrodes

2016 ◽  
Vol 4 (34) ◽  
pp. 13183-13193 ◽  
Author(s):  
Ryohei Morita ◽  
Kazuma Gotoh ◽  
Mika Fukunishi ◽  
Kei Kubota ◽  
Shinichi Komaba ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Dft Calculation ◽  
Magic Angle Spinning ◽  
The State ◽  
Mas Nmr ◽  
Magic Angle ◽  
Multiple Quantum ◽  
Hard Carbon ◽  
Angle Spinning

We examined the state of sodium electrochemically inserted in HC prepared at 700–2000 °C using solid state Na magic angle spinning (MAS) NMR and multiple quantum (MQ) MAS NMR.

Rotational resonance for a heteronuclear spin pair under magic-angle spinning in solid-state NMR

2017 ◽  
Vol 146 (15) ◽  
pp. 154202
Author(s):  
Takayuki Kamihara ◽  
K. Takegoshi
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Rotational Resonance ◽  
Spin Pair ◽  
Angle Spinning

scholarly journals Magic-angle hopping as an alternative to magic-angle spinning for solid state NMR

1985 ◽  
Vol 61 (3) ◽  
pp. 440-447 ◽  
Author(s):  
Nikolaus M Szeverenyi ◽  
Ad Bax ◽  
Gary E Maciel
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Angle Spinning

High resolution triple resonance micro magic angle spinning NMR spectroscopy of nanoliter sample volumes

2016 ◽  
Vol 18 (6) ◽  
pp. 4902-4910 ◽  
Author(s):  
J. Ole Brauckmann ◽  
J. W. G. (Hans) Janssen ◽  
Arno P. M. Kentgens
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
High Resolution ◽  
Single Crystals ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Triple Resonance ◽  
Angle Spinning

To be able to study mass-limited samples and small single crystals, a triple resonance micro-magic angle spinning (μMAS) probehead for the application of high-resolution solid-state NMR of nanoliter samples was developed.

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