Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data

2012 ◽  
Vol 68 (6) ◽  
pp. 675-686 ◽  
Author(s):  
Maxime Deutsch ◽  
Nicolas Claiser ◽  
Sébastien Pillet ◽  
Yurii Chumakov ◽  
Pierre Becker ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Experimental Determination ◽  
Electron Density ◽  
Diffraction Data ◽  
Neutron Diffraction Data ◽  
X Ray ◽  
Polarized Neutron

scholarly journals When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical

2017 ◽  
Vol 73 (4) ◽  
pp. 544-549 ◽  
Author(s):  
Ariste Bolivard Voufack ◽  
Nicolas Claiser ◽  
Claude Lecomte ◽  
Sébastien Pillet ◽  
Yves Pontillon ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Organic Radical ◽  
Neutron Diffraction Data ◽  
Nitronyl Nitroxide ◽  
X Ray ◽  
Complete Active Space ◽  
Polarized Neutron

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

Ab Initio Structure Determination of La34Mo8O75 Using Powder X-ray and Neutron Diffraction Data

2019 ◽  
Vol 19 (11) ◽  
pp. 6074-6081
Author(s):  
T. Dan Vu ◽  
Firas Krichen ◽  
Maud Barre ◽  
Sandrine Coste ◽  
Alain Jouanneaux ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction

2007 ◽  
Vol 63 (3) ◽  
pp. 426-432 ◽  
Author(s):  
Mark T. Weller ◽  
Paul F. Henry ◽  
Mark E. Light
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
Data Set ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Powder Neutron Diffraction

The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

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