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.

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 Materials Characterisation by Nuclear Quadrupole Interaction

1994 ◽  
Vol 49 (1-2) ◽  
pp. 320-328 ◽  
Author(s):  
T.J. Bastow
Keyword(s):  
Solid State Nmr ◽  
Materials Science ◽  
Spin Echo ◽  
Nuclear Quadrupole Interaction ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Quadrupole Coupling ◽  
Nmr Techniques ◽  
Nuclear Quadrupole ◽  
Angle Spinning

Abstract The power of solid state NMR to characterise solids by determining the nuclear quadrupole coupling of the constituent nuclei is demonstrated for a number of com pounds of current interest in a materials science laboratory. Recent results are presented for the nuclei 17O , 23Na, 27Al, 39K, 71Ga, 91Zr, 93Nb, and 139La. These were derived using a variety of FT NMR techniques including static, magic angle spinning and frequency stepped spin echo NMR spectroscopy.

scholarly journals Optimizing nitroxide biradicals for cross-effect MAS-DNP: the role of g-tensors’ distance

2020 ◽  
Vol 22 (6) ◽  
pp. 3643-3652 ◽  
Author(s):  
Frédéric Mentink-Vigier
Keyword(s):  
Solid State ◽  
Dynamic Nuclear Polarization ◽  
Solid State Nmr ◽  
Nuclear Polarization ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Cross Effect ◽  
Angle Spinning

Nitroxide biradicals are common polarizing agents used to enhance the sensitivity of solid-state NMR experiments via Magic Angle Spinning Dynamic Nuclear Polarization (MAS-DNP).

Determination of Phase Content in Multiphase Polymers by Solid-State NMR Techniques

2012 ◽  
Vol 714 ◽  
pp. 51-56 ◽  
Author(s):  
Antonio Martínez-Richa ◽  
Regan Silvestri
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Polymer Chains ◽  
Magic Angle ◽  
Aliphatic Polyesters ◽  
Polymer Systems ◽  
Nmr Techniques ◽  
Angle Spinning

Solid-state nuclear magnetic resonance (NMR) spectroscopy has emerged as a relatively facile technique for the characterization of multi-component polymer systems. In particular, it has emerged to be a useful technique for probing the molecular structure, conformation and dynamics of polymer chains at interfaces between phases in various types of multi-component polymer systems including nanomaterials. The usefulness of solid-state NMR stems from its ability to non-destructively probe not only the bulk of the polymer, but moreover its ability to selectively probe the interface or interphase. As such, the technique has been extensively exploited in the study of multi-component polymer systems. To achieve13C spectral resolution in the solid-state magic angle spinning (MAS), dipolar decoupling and cross-polarization are applied which enables the study of individual carbon atoms directly with excellent resolution and sensitivity. Some examples of applications of this technique to the study of multiphase aliphatic polyesters are reviewed herein.

scholarly journals NMR Crystallography at Fast Magic-Angle Spinning Frequencies: Application of Novel Recoupling Methods

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 231 ◽  
Author(s):  
Mukul G. Jain ◽  
Kaustubh R. Mote ◽  
Perunthiruthy K. Madhu
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Nmr Crystallography ◽  
Angle Spinning ◽  
Fast Magic Angle Spinning ◽  
Structure Calculations ◽  
Crystal Structure Calculations

Chemical characterisation of active pharmaceutical compounds can be challenging, especially when these molecules exhibit tautomeric or desmotropic behaviour. The complexity can increase manyfold if these molecules are not susceptible to crystallisation. Solid-state NMR has been employed effectively for characterising such molecules. However, characterisation of a molecule is just a first step in identifying the differences in the crystalline structure. 1 H solid-state Nuclear Magnetic Resonance (ssNMR) studies on these molecules at fast magic-angle-spinning frequencies can provide a wealth of information and may be used along with ab initio calculations to predict the crystal structure in the absence of X-ray crystallographic studies. In this work, we attempted to use solid-state NMR to measure 1 H - 1 H distances that can be used as restraints for crystal structure calculations. We performed studies on the desmotropic forms of albendazole.

Quantitative determination of the phosphorus environment in lithium aluminosilicate glasses using solid-state NMR techniques

2019 ◽  
Vol 21 (33) ◽  
pp. 18370-18379
Author(s):  
Pauline Glatz ◽  
Monique Comte ◽  
Lionel Montagne ◽  
Bertrand Doumert ◽  
Laurent Cormier
Keyword(s):  
Solid State Nmr ◽  
Quantum Coherence ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Multiple Quantum ◽  
Aluminosilicate Glasses ◽  
Nmr Techniques ◽  
Angle Spinning ◽  
Multiple Quantum Coherence

The phosphorus environment is determined quantitatively using 31P Magic Angle Spinning NMR constrained by 31P–27Al Multiple-Quantum Coherence-based NMR techniques.

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.

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