scholarly journals Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy

2010 ◽  
Vol 48 (S1) ◽  
pp. S113-S121 ◽  
Author(s):  
Darren H. Brouwer ◽  
Igor L. Moudrakovski ◽  
Richard J. Darton ◽  
Russell E. Morris
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Crystal Structures ◽  
Quantum Chemical Calculation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Structural Investigation ◽  
Chemical Calculation ◽  
Calculation Methods ◽  
Zeolite Crystal

Molecular level investigations of phosphate sorption on corundum (α-Al2O3) by 31P solid state NMR, ATR-FTIR and quantum chemical calculation

2013 ◽  
Vol 107 ◽  
pp. 252-266 ◽  
Author(s):  
Wei Li ◽  
Andro-Marc Pierre-Louis ◽  
Kideok D. Kwon ◽  
James D. Kubicki ◽  
Daniel R. Strongin ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Chemical Calculation ◽  
Phosphate Sorption ◽  
Α Al2o3

Rare-Earth Tricyanomelaminates [NH4]Ln[HC6N9]2[H2O]7⋅H2O (Ln=La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy): Structural Investigation, Solid-State NMR Spectroscopy, and Photoluminescence

2007 ◽  
Vol 13 (12) ◽  
pp. 3512-3524 ◽  
Author(s):  
Abanti Nag ◽  
Bettina V. Lotsch ◽  
Jörn Schmedt auf der Günne ◽  
Oliver Oeckler ◽  
Peter J. Schmidt ◽  
...  
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Structural Investigation ◽  
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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