scholarly journals Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids

2013 ◽  
Vol 117 (23) ◽  
pp. 12258-12265 ◽  
Author(s):  
Dmytro V. Dudenko ◽  
P. Andrew Williams ◽  
Colan E. Hughes ◽  
Oleg N. Antzutkin ◽  
Sitaram P. Velaga ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Molecular Solids ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

scholarly journals Exploiting the synergy of powder X-ray diffraction and solid-state NMR spectroscopy in a powerful strategy for structure determination of organic materials

2013 ◽  
Vol 69 (a1) ◽  
pp. s549-s549
Author(s):  
Dmytro Dudenko ◽  
P. Andrew Williams ◽  
Colan E. Hughes ◽  
Oleg N. Antzutkin ◽  
Sitaram P. Velaga ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Organic Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Nmr Spectroscopy ◽  
Powerful Strategy

scholarly journals Structure Determination of Molecular Solids from Powder X-ray Diffraction Data

2014 ◽  
Vol 70 (a1) ◽  
pp. C1557-C1557
Author(s):  
Kenneth Harris
Keyword(s):  
Solid State ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Structural Information ◽  
Powder Xrd ◽  
Computational Techniques ◽  
Molecular Solids ◽  
X Ray Diffraction ◽  
X Ray

Structure determination of organic molecular solids from powder X-ray diffraction (XRD) data [1] is nowadays carried out extensively by researchers in both academia and industry, and the development of new methodology in this field has made particularly significant impact in the pharmaceuticals industry within the last 20 years or so. However, although software for carrying out each stage of the procedure for structure determination from powder XRD data is now readily accessible and relatively straightforward to use, it is essential that the results from such structure determination calculations are subjected to careful scrutiny to confirm that the final structure obtained is actually correct. In this regard, it can be particularly advantageous to augment the analysis of the powder XRD data and to assist the scrutiny of the structural results by considering complementary structural information derived from other experimental and computational techniques. Techniques that can be particularly valuable in this regard include solid-state NMR spectroscopy, energy calculations (either on individual molecules or periodic crystal structures), vibrational spectroscopies, and techniques of thermal analysis (e.g. DSC and TGA). The lecture will give an overview of the current "state of the art" in the structure determination of organic materials from powder XRD data, giving emphasis [2,3] to the opportunities to enhance the structure determination process by making use of information derived from other experimental (especially solid-state NMR) and computational techniques. Recent results will be presented, with emphasis on raising issues of relevance to research on pharmaceutical materials.

A simple molecule with a complex crystal structure: interplay of31P solid-state NMR spectroscopy and single-crystal x-ray diffraction in the structure determination of a ruthenium diphosphine diamine complex

2004 ◽  
Vol 42 (9) ◽  
pp. 807-813 ◽  
Author(s):  
Klaus Eichele ◽  
Christiane Nachtigal ◽  
Susanne Jung ◽  
Hermann A. Mayer ◽  
Ekkehard Lindner ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Crystal Structure ◽  
Complex Crystal

scholarly journals 3D structure determination of amyloid fibrils using solid-state NMR spectroscopy

Methods ◽  
2018 ◽  
Vol 138-139 ◽  
pp. 26-38 ◽  
Author(s):  
Antoine Loquet ◽  
Nadia El Mammeri ◽  
Jan Stanek ◽  
Mélanie Berbon ◽  
Benjamin Bardiaux ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Amyloid Fibrils ◽  
3D Structure ◽  
Solid State Nmr Spectroscopy ◽  
3D Structure Determination

scholarly journals Structure Determination of Boron-Based Oxidative Dehydrogenation Heterogeneous Catalysts With Ultrahigh Field 35.2 T 11B Solid-State NMR Spectroscopy

ACS Catalysis ◽  
2020 ◽  
Vol 10 (23) ◽  
pp. 13852-13866
Author(s):  
Rick W. Dorn ◽  
Melissa C. Cendejas ◽  
Kuizhi Chen ◽  
Ivan Hung ◽  
Natalie R. Altvater ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Oxidative Dehydrogenation ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Heterogeneous Catalysts ◽  
Ultrahigh Field ◽  
Solid State Nmr Spectroscopy

Polypeptide Adsorption on a Synthetic Montmorillonite: A Combined Solid-State NMR Spectroscopy, X-ray Diffraction, Thermal Analysis and N2 Adsorption Study

2003 ◽  
Vol 2003 (7) ◽  
pp. 1366-1372 ◽  
Author(s):  
Régis D. Gougeon ◽  
Michel Soulard ◽  
Marc Reinholdt ◽  
Jocelyne Miehé-Brendlé ◽  
Jean-Michel Chézeau ◽  
...  
Keyword(s):  
Thermal Analysis ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
N2 Adsorption ◽  
Adsorption Study ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Structural variation in ethylenediamine and -diphosphine adducts of (2,6-Me2C6H3S)2Pb: a single crystal X-ray diffraction and 207Pb solid-state NMR spectroscopy study

2013 ◽  
Vol 42 (26) ◽  
pp. 9533 ◽  
Author(s):  
Aaron J. Rossini ◽  
Alan W. Macgregor ◽  
Anita S. Smith ◽  
Gabriele Schatte ◽  
Robert W. Schurko ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Structural Variation ◽  
Spectroscopy Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Nmr Spectroscopy
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