Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling

2011 ◽  
Vol 13 (40) ◽  
pp. 17978 ◽  
Author(s):  
Xenia Filip ◽  
Gheorghe Borodi ◽  
Claudiu Filip
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Molecular Modelling ◽  
Solid State Nmr ◽  
Structural Investigation ◽  
X Ray

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling

2010 ◽  
Vol 66 (6) ◽  
pp. 615-621 ◽  
Author(s):  
Adriana Hangan ◽  
Gheorghe Borodi ◽  
Xenia Filip ◽  
Carmen Tripon ◽  
Cristian Morari ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Molecular Modelling ◽  
Solid State Nmr ◽  
X Ray ◽  
Structure Solution ◽  
Non Covalent Interactions ◽  
Projector Augmented Wave ◽  
Covalent Interactions ◽  
Microcrystalline Powder

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from 13C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C—H...π non-covalent interactions.

Structural investigation of α-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations

2013 ◽  
Vol 199 ◽  
pp. 326-333 ◽  
Author(s):  
Charlotte Martineau ◽  
Christophe Legein ◽  
Monique Body ◽  
Olivier Péron ◽  
Brigitte Boulard ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Structural Investigation ◽  
X Ray

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

scholarly journals Crystal structure and tautomerism of Pigment Yellow 138 determined by X-ray powder diffraction and solid-state NMR

2016 ◽  
Vol 131 ◽  
pp. 364-372 ◽  
Author(s):  
Silke D. Gumbert ◽  
Meike Körbitzer ◽  
Edith Alig ◽  
Martin U. Schmidt ◽  
Michele R. Chierotti ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray

A comparison of glycans and polyglycans using solid-state NMR and X-ray powder diffraction

2006 ◽  
Vol 30 (3-4) ◽  
pp. 150-161 ◽  
Author(s):  
Athena Webster ◽  
Peter O. Osifo ◽  
Hein W.J.P. Neomagus ◽  
David M. Grant
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray

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.

Structural investigation of SnO–B2O3 glasses by solid-state NMR and X-ray photoelectron spectroscopy

2002 ◽  
Vol 306 (3) ◽  
pp. 227-237 ◽  
Author(s):  
Akitoshi Hayashi ◽  
Miyuki Nakai ◽  
Masahiro Tatsumisago ◽  
Tsutomu Minami ◽  
Yusuke Himei ◽  
...  
Keyword(s):  
Solid State ◽  
Photoelectron Spectroscopy ◽  
Solid State Nmr ◽  
Structural Investigation ◽  
X Ray
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