X-ray charge density study ofp-amino-p′-nitrobiphenyl at 20 K using a CCD area detector and synchrotron radiation: a very large dipole moment enhancement in the solid state

1999 ◽  
Vol 6 (5) ◽  
pp. 1007-1015 ◽  
Author(s):  
Anatoliy Volkov ◽  
Guang Wu ◽  
Philip Coppens
Keyword(s):  
Dipole Moment ◽  
Solid State ◽  
Synchrotron Radiation ◽  
Charge Density ◽  
X Ray ◽  
Area Detector ◽  
Density Study

scholarly journals Charge density study of N-acetyl-L-tyrosine ethyl ester monohydrate derived from CCD area detector data

1999 ◽  
Vol 55 (2) ◽  
pp. 226-230 ◽  
Author(s):  
S. Dahaoui ◽  
C. Jelsch ◽  
J. A. K. Howard ◽  
C. Lecomte
Keyword(s):  
Charge Density ◽  
Ethyl Ester ◽  
Electron Distribution ◽  
Valence Electron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Area Detector ◽  
Unique Data ◽  
Thermal Vibrations ◽  
Density Study

The crystal structure, thermal vibrations and electron density of the peptide N-acetyl-L-tyrosine ethyl ester monohydrate, C13H17NO4.H2O, have been analysed using single-crystal X-ray diffraction data collected at 110 K with Mo Kα radiation to a resolution of (\sin\theta/\lambda)_\max = 1.1 Å−1. A CCD area detector was used to collect 98 393 data during one week. A multipolar atom density model was fitted against the 10 189 unique data with I > 2σ(I) [R(F) = 0.027, wR(F) = 0.020, g.o.f. = 0.65] in order to map the valence electron distribution. These deformation densities compare very well with those obtained from conventional diffractometers equipped with scintillation detectors. This work shows that area detectors permit charge density studies in a more routine way than is possible with conventional diffractometers.

scholarly journals A large-solid-angle X-ray Raman scattering spectrometer at ID20 of the European Synchrotron Radiation Facility

2017 ◽  
Vol 24 (2) ◽  
pp. 521-530 ◽  
Author(s):  
S. Huotari ◽  
Ch. J. Sahle ◽  
Ch. Henriquet ◽  
A. Al-Zein ◽  
K. Martel ◽  
...  
Keyword(s):  
Synchrotron Radiation ◽  
Raman Scattering ◽  
Solid Angle ◽  
European Synchrotron Radiation Facility ◽  
Electronic Excitations ◽  
Raman Scattering Spectroscopy ◽  
X Ray ◽  
Area Detector ◽  
Spectroscopic Tool

An end-station for X-ray Raman scattering spectroscopy at beamline ID20 of the European Synchrotron Radiation Facility is described. This end-station is dedicated to the study of shallow core electronic excitations using non-resonant inelastic X-ray scattering. The spectrometer has 72 spherically bent analyzer crystals arranged in six modular groups of 12 analyzer crystals each for a combined maximum flexibility and large solid angle of detection. Each of the six analyzer modules houses one pixelated area detector allowing for X-ray Raman scattering based imaging and efficient separation of the desired signal from the sample and spurious scattering from the often used complicated sample environments. This new end-station provides an unprecedented instrument for X-ray Raman scattering, which is a spectroscopic tool of great interest for the study of low-energy X-ray absorption spectra in materials under in situ conditions, such as in operando batteries and fuel cells, in situ catalytic reactions, and extreme pressure and temperature conditions.

X-ray charge density study of rutile (TiO2)

1982 ◽  
Vol 160 (3-4) ◽  
pp. 187-203 ◽  
Author(s):  
Walter Gonschorek
Keyword(s):  
Charge Density ◽  
Rutile Tio2 ◽  
X Ray ◽  
Density Study

Charge Density of L-Alanyl-glycyl-L-alanine Based on X-Ray Data Collection Periods from 4 to 130 Hours

2007 ◽  
Vol 62 (5) ◽  
pp. 696-704 ◽  
Author(s):  
Diana Förster ◽  
Armin Wagner ◽  
Christian B. Hübschle ◽  
Carsten Paulmann ◽  
Peter Luger
Keyword(s):  
Synchrotron Radiation ◽  
Low Temperature ◽  
Charge Density ◽  
Data Sets ◽  
Data Set ◽  
X Ray ◽  
Atomic Properties ◽  
Multipole Refinement ◽  
Refinement Strategy ◽  
Experimental Charge Density

Abstract The charge density of the tripeptide L-alanyl-glycyl-L-alanine was determined from three X-ray data sets measured at different experimental setups and under different conditions. Two of the data sets were measured with synchrotron radiation (beamline F1 of Hasylab/DESY, Germany and beamline X10SA of SLS, Paul-Scherer-Institute, Switzerland) at temperatures around 100 K while a third data set was measured under home laboratory conditions (MoKα radiation) at a low temperature of 20 K. The multipole refinement strategy to derive the experimental charge density was the same in all cases, so that the obtained charge density properties could directly be compared. While the general analysis of the three data sets suggested a small preference for one of the synchrotron data sets (Hasylab F1), a comparison of topological and atomic properties gave in no case an indication for a preference of any of the three data sets. It follows that even the 4 h data set measured at the SLS performed equally well compared to the data sets of substantially longer exposure time.

X-ray charge density study of chemical bonding in skutteruditeCoSb3

2007 ◽  
Vol 76 (6) ◽  
Author(s):  
Atsuko Ohno ◽  
Satoshi Sasaki ◽  
Eiji Nishibori ◽  
Shinobu Aoyagi ◽  
Makoto Sakata ◽  
...  
Keyword(s):  
Charge Density ◽  
Chemical Bonding ◽  
X Ray ◽  
Density Study
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