Problems in experimental charge density modelling of rare earth atom complexes: the case of gadolinium

2004 ◽  
Vol 65 (12) ◽  
pp. 1927-1933 ◽  
Author(s):  
Nicolas Claiser ◽  
Mohamed Souhassou ◽  
Claude Lecomte
Keyword(s):  
Rare Earth ◽  
Charge Density ◽  
Rare Earth Atom ◽  
Experimental Charge Density ◽  
Density Modelling

Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor programInvariomTool

2007 ◽  
Vol 40 (3) ◽  
pp. 623-627 ◽  
Author(s):  
C. B. Hübschle ◽  
P. Luger ◽  
B. Dittrich
Keyword(s):  
Charge Density ◽  
Model Compound ◽  
Organic Molecules ◽  
Site Symmetry ◽  
Atomic Site ◽  
Technical Report ◽  
Density Study ◽  
Experimental Charge Density ◽  
Modelling Process ◽  
Density Modelling

The programInvariomToolcan be used to obtain high-quality X-ray structures of organic molecules by automating both invariom modelling and the modelling process employed in experimental charge density studies.InvariomToolis a preprocessor program for theXDpackage [Koritsánszkyet al.(2003), Technical Report, Freie Universität Berlin] and allows the analysis of a structure in terms of the local atomic bonding environment in order to assign Hansen–Coppens pseudoatoms that are transferable from one molecule to another (invarioms). It relies on a database of invariom entries, each containing the invariom name, local atomic site symmetry, coordinate system, model-compound name and theoretically predicted multipole population parameters. The information on chemical equivalence and local atomic site symmetry determines which multipole parameters are to be refined in the least-squares procedure of an experimental charge density study.InvariomToolallows the user to generate input files either for invariom refinement, where parameters are fixed and taken from the database, or for an experimental refinement of multipole parameters.

Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K

2017 ◽  
Vol 73 (4) ◽  
pp. 654-659 ◽  
Author(s):  
Zhijie Chua ◽  
Bartosz Zarychta ◽  
Christopher G. Gianopoulos ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Topological Analysis ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Total Electron Density ◽  
Total Electron ◽  
Structure Factors ◽  
Density Analysis ◽  
Experimental Charge Density

A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The similarity of the properties of the total electron density in all cases demonstrates the robustness of the Hansen–Coppens formalism. All intra- and intermolecular interactions have been characterized.

Neutron diffraction search for the charge density waves in early rare earth metal deuterides RD3 (R ≡; La, Ce)

1984 ◽  
Vol 101 ◽  
pp. 291-297 ◽  
Author(s):  
R.A. Alikhanov ◽  
V.I. Buzin ◽  
N.I. Kulikov ◽  
M.E. Kost ◽  
W. Sikora ◽  
...  
Keyword(s):  
Rare Earth ◽  
Neutron Diffraction ◽  
Charge Density ◽  
Rare Earth Metal ◽  
Earth Metal ◽  
Charge Density Waves ◽  
Density Waves

Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
Author(s):  
Konstatin A Lyssenko ◽  
Mikhail Yu Antipin ◽  
Mikhail E Gurskii ◽  
Yurii N Bubnov ◽  
Anna L Karionova ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Experimental Charge Density Study of a Silylone

2014 ◽  
Vol 53 (10) ◽  
pp. 2766-2770 ◽  
Author(s):  
Benedikt Niepötter ◽  
Regine Herbst-Irmer ◽  
Daniel Kratzert ◽  
Prinson P. Samuel ◽  
Kartik Chandra Mondal ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Study ◽  
Experimental Charge Density

Experimental charge-density analysis towards predictive materials science

2021 ◽  
Vol 4 (03) ◽  
pp. 50-71
Author(s):  
Leonardo Dos Santos ◽  
Bernardo L. Rodrigues ◽  
Camila B. Pinto
Keyword(s):  
Physical Properties ◽  
Charge Density ◽  
Materials Science ◽  
New Materials ◽  
Wide Applicability ◽  
Density Analysis ◽  
Properties Of Materials ◽  
A Charge ◽  
Experimental Charge Density

The ongoing increase in the number of experimental charge-density studies can be related to both the technological advancements and the wide applicability of the method. Regarding materials science, the understanding of bonding features and their relation to the physical properties of materials can not only provide means to optimize such properties, but also to predict and design new materials with the desired ones. In this tutorial, we describe the steps for a charge-density analysis, emphasizing the most relevant features and briefly discussing the applications of the method.

Experimental charge density distribution and its correlation to structural and optical properties of Sm 3+ doped Nd 2 O 3 nanophosphors

2017 ◽  
Vol 35 (11) ◽  
pp. 1102-1114 ◽  
Author(s):  
Morris Marieli Antoinette ◽  
S. Israel ◽  
G. Sathya ◽  
Arlin Jose Amali ◽  
John L. Berchmans ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Distribution ◽  
Charge Density ◽  
Structural And Optical Properties ◽  
Charge Density Distribution ◽  
Experimental Charge Density
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