Solid-State NMR Crystallography through Paramagnetic Restraints

2012 ◽  
Vol 134 (11) ◽  
pp. 5006-5009 ◽  
Author(s):  
Claudio Luchinat ◽  
Giacomo Parigi ◽  
Enrico Ravera ◽  
Mauro Rinaldelli
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Crystallography

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 Isolated zirconium centres captured from aqueous solution: the structure of zirconium mandelate revealed from NMR crystallography

2020 ◽  
Vol 56 (70) ◽  
pp. 10159-10162
Author(s):  
James M. Crosland ◽  
Emily K. Corlett ◽  
Dave Scapens ◽  
Nathalie Guillou ◽  
Steven P. Brown ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solid State ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Polycrystalline Sample ◽  
X Ray ◽  
Nmr Crystallography

Zirconium tetramandelate forms from aqueous solution and unusually contains isolated cations; its structure is determined ab initio from a polycrystalline sample using a combined synchrotron X-ray powder diffraction and solid-state NMR approach.

Solid-State NMR at the University of Ottawa

2015 ◽  
Vol 93 (5) ◽  
pp. 485-491
Author(s):  
David L. Bryce
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Materials Characterization ◽  
Canadian Society ◽  
Halogen Bonds ◽  
Biomolecular Nmr ◽  
Non Covalent Interactions ◽  
Nmr Crystallography ◽  
The University ◽  
Covalent Interactions

This article describes some highlights of the research which has been carried out in my laboratory at the University of Ottawa over the period covering 2005 to 2014. My research is in the general areas of solid-state NMR, applications of quantum chemistry, and biomolecular NMR. The format will follow that of my 2014 Canadian Society for Chemistry Keith Laidler Award presentation given in Vancouver in June 2014 at the 97th Canadian Chemistry Conference and Exhibition. Following a brief introduction, I will present some of our most interesting and exciting recent advances according to the following six themes: 1. Fundamental solid-state NMR. 2. Materials characterization and NMR crystallography. 3. Pharmaceuticals and polymorphism. 4. Non-covalent interactions: Halogen bonds. 5. Biomolecular NMR. 6. Software development.

scholarly journals The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

IUCrJ ◽  
2017 ◽  
Vol 4 (2) ◽  
pp. 175-184 ◽  
Author(s):  
Xiaozhou Li ◽  
Marcus A. Neumann ◽  
Jacco van de Streek
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Force Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Free Base ◽  
Nmr Crystallography

Motional averaging has been proven to be significant in predicting the chemical shifts inab initiosolid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations.

scholarly journals Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography

ChemPhysChem ◽  
2016 ◽  
Vol 17 (16) ◽  
pp. 2496-2502 ◽  
Author(s):  
Xiaozhou Li ◽  
Lukas Tapmeyer ◽  
Michael Bolte ◽  
Jacco van de Streek
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Nmr Crystallography

scholarly journals New pathways in NMR crystallography: structural refinement and solid-state NMR of the periodic table

2018 ◽  
Vol 74 (a1) ◽  
pp. a430-a430
Author(s):  
Robert W. Schurko ◽  
Sean T. Holmes ◽  
David A. Hirsh ◽  
Austin A. Peach ◽  
Christopher A. O'Keefe ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Periodic Table ◽  
Structural Refinement ◽  
Nmr Crystallography

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.

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