Structural Study of Mg-Based Metal–Organic Frameworks by X-ray Diffraction, 1H, 13C, and 25Mg Solid-State NMR Spectroscopy, and First-Principles Calculations

2015 ◽  
Vol 119 (14) ◽  
pp. 7831-7841 ◽  
Author(s):  
Gregor Mali ◽  
Julien Trebosc ◽  
Charlotte Martineau ◽  
Matjaž Mazaj
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structural Study ◽  
First Principles ◽  
Solid State Nmr ◽  
Metal Organic Frameworks ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Organic

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 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

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

Influence of fluorine side-group substitution on the crystal structure formation of benzene-1,3,5-trisamides

CrystEngComm ◽  
2014 ◽  
Vol 16 (39) ◽  
pp. 9273-9283 ◽  
Author(s):  
Christoph Zehe ◽  
Marko Schmidt ◽  
Renée Siegel ◽  
Klaus Kreger ◽  
Venita Daebel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Formation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Side Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Structure Formation

The crystal structure of 1,3,5-tris(2-fluoro-2-methylpropionylamino)benzene was solved by combining powder X-ray diffraction, solid-state NMR spectroscopy and quantum chemical calculations.

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