New rotator phase revealed in di-n-alkylammonium bromides studied by solid-state NMR, powder XRD, electrical conductivity and thermal measurements

1997 ◽  
Vol 93 (2) ◽  
pp. 321-326 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Susumu Tanaka ◽  
Noriko Onoda-Yamamuro ◽  
Shin'ichi Ishimaru ◽  
Ryuichi Ikeda
Keyword(s):  
Electrical Conductivity ◽  
Solid State ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
Rotator Phase ◽  
Thermal Measurements

Quantitative phase analyses of biomedical pyrophosphate-bearing monetite and brushite cements by solid-state NMR and powder XRD

2020 ◽  
Vol 46 (8) ◽  
pp. 11000-11012
Author(s):  
Hua Guo ◽  
Michael Pujari-Palmer ◽  
Yang Yu ◽  
Baltzar Stevensson ◽  
Håkan Engqvist ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
Quantitative Phase

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.

Structure determination of β-Pb2ZnF6 by coupling multinuclear solid state NMR, powder XRD and ab initio calculations

2008 ◽  
pp. 6150 ◽  
Author(s):  
Charlotte Martineau ◽  
Franck Fayon ◽  
Christophe Legein ◽  
Jean-Yves Buzaré ◽  
Monique Body ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Xrd

Structure determination of the theophylline–nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study

CrystEngComm ◽  
2014 ◽  
Vol 16 (15) ◽  
pp. 3141-3147 ◽  
Author(s):  
Ping Li ◽  
Yueying Chu ◽  
Lin Wang ◽  
Robert M. Wenslow ◽  
Kaichao Yu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Theoretical Calculation ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
First Time

The crystal structure of the theophylline–nicotinamide cocrystal is determined for the first time by using a combined multi-technique approach.

scholarly journals Composition-dependent in vitro apatite formation at mesoporous bioactive glass-surfaces quantified by solid-state NMR and powder XRD

RSC Advances ◽  
2015 ◽  
Vol 5 (105) ◽  
pp. 86061-86071 ◽  
Author(s):  
Claudia Turdean-Ionescu ◽  
Baltzar Stevensson ◽  
Jekabs Grins ◽  
Isabel Izquierdo-Barba ◽  
Ana García ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
Apatite Formation ◽  
Carbonate Apatite ◽  
Bioactive Glasses ◽  
Glass Surfaces ◽  
Mesoporous Bioactive Glass ◽  
Hydroxy Carbonate

Solid-state NMR and powder XRD are employed to quantify the ACP (amorphous calcium phosphate) and HCA (hydroxy-carbonate apatite) components grown from three mesoporous bioactive glasses with variable compositions.

Solid-state NMR and powder XRD studies of the structure of SAPO-40 upon hydration–dehydration cycles

1995 ◽  
Vol 91 (14) ◽  
pp. 2213-2215 ◽  
Author(s):  
J. P. Lourenço ◽  
M. F. Ribeiro ◽  
F. R. Ribeiro ◽  
J. Rocha ◽  
Z. Gabelica
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
Xrd Studies
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