scholarly journals Hydrates and polymorphs of lead squarate Pb(C4O4): Structural transformations studied by in situ X-ray powder diffraction and solid state NMR

Polyhedron ◽  
2019 ◽  
Vol 164 ◽  
pp. 123-131 ◽  
Author(s):  
Thierry Bataille ◽  
Amira Bouhali ◽  
Cassandre Kouvatas ◽  
Chahrazed Trifa ◽  
Nathalie Audebrand ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Structural Transformations ◽  
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.

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.

scholarly journals Structural Analysis of a Melaminium Polyphosphate from X-ray Powder Diffraction and Solid-State NMR Data

2005 ◽  
Vol 109 (28) ◽  
pp. 13529-13537 ◽  
Author(s):  
Vladimir Brodski ◽  
René Peschar ◽  
Henk Schenk ◽  
Andreas Brinkmann ◽  
Tom G. Bloemberg ◽  
...  
Keyword(s):  
Solid State ◽  
Structural Analysis ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray ◽  
Nmr Data

X-ray Powder Diffraction and Solid-State NMR Investigations in Cadmium−Lead Hydroxyapatites

2001 ◽  
Vol 2001 (5) ◽  
pp. 1261-1267 ◽  
Author(s):  
Béchir Badraoui ◽  
Adriana Bigi ◽  
Mongi Debbabi ◽  
Massimo Gazzano ◽  
Norberto Roveri ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
X Ray ◽  
Cadmium Lead

Hydrogen Desorption Reactions of the Na-Mg-B-H System

2010 ◽  
Vol 72 ◽  
pp. 164-169 ◽  
Author(s):  
Daphiny Pottmaier ◽  
Sebastiano Garroni ◽  
Maria Dolors Barò ◽  
Marcello Baricco
Keyword(s):  
Solid State ◽  
Research And Development ◽  
Ball Milling ◽  
Powder Diffraction ◽  
Hydrogen Desorption ◽  
X Ray ◽  
New Compounds ◽  
Desorption Reaction

Hydrogen storage in the solid state has shown increasing research and development, and recently an approach in mixing two hydride systems together by ball milling (reactive hydride composites) has been investigated in more detail, e.g. NaBH4 plus MgH2. Thermodynamic destabilization may occur by new compounds formation during dehydrogenation, e.g. MgB2. A study of the the role of O2/H2O contamination for the reaction 2NaBH4 + MgH2 ↔ 2NaH + MgB2 + 4H2 was conducted using in-situ X-ray powder diffraction. Desorption reaction is observed to begin by a competition of MgH2 and NaBH4 decomposition due to higher reactivity promoted by ball milling processing summed to O2/H2O contamination. Oxidation of NaBH4 into NaBO2 is observed to happen in higher degree than MgH2/Mg into MgO for the Na-Mg-B-H system.

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