Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations

2016 ◽  
Vol 45 (39) ◽  
pp. 15565-15574 ◽  
Author(s):  
Charlotte Martineau ◽  
Mathieu Allix ◽  
Matthew R. Suchomel ◽  
Florence Porcher ◽  
François Vivet ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Neutron Powder Diffraction ◽  
Complementary Information ◽  
Electron Synchrotron ◽  
Structure And Dynamics ◽  
Fast Mas

The structure and dynamics of Ba5AlF13 are resolved by combining complementary information from powder diffraction, 27Al and 19F ultra-fast MAS NMR and DFT calculations.

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.

Nimustine hydrochloride: the first crystal structure determination of a 2-chloroethyl-N-nitrosourea hydrochloride derivative by X-ray powder diffraction and solid-state NMR

2012 ◽  
Vol 68 (3) ◽  
pp. o144-o148 ◽  
Author(s):  
Sándor L. Bekö ◽  
David Urmann ◽  
Andrea Lakatos ◽  
Clemens Glaubitz ◽  
Martin U. Schmidt
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Pyrimidine Ring ◽  
Powder Diffraction Data ◽  
Cytostatic Agent ◽  
X Ray ◽  
Nimustine Hydrochloride

Nimustine hydrochloride [systematic name: 4-amino-5-({[N-(2-chloroethyl)-N-nitrosocarbamoyl]amino}methyl)-2-methylpyrimidin-1-ium chloride], C9H14ClN6O2+·Cl−, is a prodrug of CENU (chloroethylnitrosourea) and is used as a cytostatic agent in cancer therapy. Its crystal structure was determined from laboratory X-ray powder diffraction data. The protonation at an N atom of the pyrimidine ring was established by solid-state NMR spectroscopy.

scholarly journals Combination of solid-state NMR, molecular mechanics and DFT calculations for the molecular structure determination of methyl glycoside benzoates

2020 ◽  
Vol 32 (1) ◽  
pp. 297-307
Author(s):  
Łukasz Szeleszczuk ◽  
Tomasz Gubica ◽  
Sebastian Szmeja ◽  
Arkadiusz Ciesielski ◽  
Michał K. Cyrański ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Dft Calculations ◽  
Molecular Mechanics ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Conformational Search ◽  
Methyl Glycoside ◽  
X Ray Diffraction

AbstractA reliable method for molecular structure determination, excluding single-crystal X-ray diffraction (SCXRD), has been applied to six methyl glycoside tetrabenzoates. The proposed method is based on a global conformational search using molecular mechanics and subsequent DFT calculations guided by a solid-state NMR experiment. The accuracy of the applied method has been verified on three methyl glycoside benzoates for which the SCXRD analysis has been completed. It appeared that the calculated conformations of unprivileged energy could be found in the solid state. Bulky substituents (benzoates) exerted less energetically favored interactions in crystals in contrast to isolated molecules. Therefore, solid-state NMR was revealed to be an indispensable approach for choosing credible conformations from the calculated conformations.

Determination of the correlation between the structure and dynamics of deflazacort by solid state NMR measurements

2020 ◽  
Vol 44 (42) ◽  
pp. 18419-18430 ◽  
Author(s):  
Krishna Kishor Dey ◽  
Manasi Ghosh
Keyword(s):  
Relaxation Time ◽  
Solid State ◽  
Solid State Nmr ◽  
Lattice Relaxation ◽  
Lattice Relaxation Time ◽  
Spin Lattice Relaxation ◽  
Spin Lattice Relaxation Time ◽  
Spin Lattice ◽  
Structure And Dynamics

The correlation between the structure and dynamics of glucocorticoid deflazacort is determined by a 2DPASS CP-MAS SSNMR experiment and 13C spin–lattice relaxation time by a Torchia CP experiment.

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