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.

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.

scholarly journals Nature of Noncovalent Carbon-Bonding Interactions Derived from Experimental Charge-Density Analysis

ChemPhysChem ◽  
2015 ◽  
Vol 16 (12) ◽  
pp. 2530-2533 ◽  
Author(s):  
Eduardo C. Escudero-Adán ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Pablo Ballester
Keyword(s):  
Charge Density ◽  
Density Analysis ◽  
Experimental Charge Density ◽  
Carbon Bonding

scholarly journals Systematic experimental charge density analysis of anion receptor complexes

2014 ◽  
Vol 16 (22) ◽  
pp. 10943-10958 ◽  
Author(s):  
Isabelle L. Kirby ◽  
Mark Brightwell ◽  
Mateusz B. Pitak ◽  
Claire Wilson ◽  
Simon J. Coles ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Anion Receptor ◽  
Binding Strength ◽  
Receptor Complexes ◽  
Density Analysis ◽  
Basic Anion ◽  
Experimental Charge Density ◽  
Resolution Study

The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented and shows the binding strength to be greater for more basic anion–receptor pairs in the solid state.

Experimental Charge Density Analysis of Symmetrically Substituted Ferrocene Derivatives

2010 ◽  
Vol 49 (9) ◽  
pp. 4046-4059 ◽  
Author(s):  
Anna M. Makal ◽  
Damian Plażuk ◽  
Janusz Zakrzewski ◽  
Bogusław Misterkiewicz ◽  
Krzysztof Woźniak
Keyword(s):  
Charge Density ◽  
Ferrocene Derivatives ◽  
Density Analysis ◽  
Experimental Charge Density

Degenerate Li-H exchange in first-row hydrides: a charge density analysis

1992 ◽  
Vol 255 ◽  
pp. 309-325 ◽  
Author(s):  
Pamidighantam V. Sudhakar ◽  
Koop Lammertsma ◽  
Paul von Ragué Schleyer
Keyword(s):  
Charge Density ◽  
Density Analysis ◽  
A Charge

Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints

2011 ◽  
Vol 67 (3) ◽  
pp. 250-262 ◽  
Author(s):  
Bartosz Zarychta ◽  
Jacek Zaleski ◽  
Janusz Kyzioł ◽  
Zdzisław Daszkiewicz ◽  
Christian Jelsch
Keyword(s):  
Charge Density ◽  
Theoretical Calculations ◽  
Local Symmetry ◽  
Anisotropic Model ◽  
Rocket Fuel ◽  
Density Analysis ◽  
R Factors ◽  
Experimental Charge Density ◽  
Significant Attention ◽  
The Ideal

Nitramines and related N-nitro compounds have attracted significant attention owing to their use in rocket fuel and as explosives. The charge density of 1-nitroindoline was determined experimentally and from theoretical calculations. Electron-density refinements were performed using the multipolar atom formalism. In order to design the ideal restraint strategy for the charge-density parameters, R-free analyses were performed involving a series of comprehensive refinements. Different weights were applied to the charge-density restraints, namely the similarity between chemically equivalent atoms and local symmetry. Additionally, isotropic thermal motion and an anisotropic model calculated by rigid-body analysis were tested on H atoms. The restraint weights which resulted in the lowest values of the averaged R-free factors and the anisotropic H-atom model were considered to yield the best charge density and were used in the final refinement. The derived experimental charge density along with intra- and intermolecular interactions was analysed and compared with theoretical calculations, notably with respect to the symmetry of multipole parameters. A comparison of different refinements suggests that the appropriate weighting scheme applied to charge-density restraints can reduce the observed artefacts. The topological bond orders of the molecule were calculated.

Experimental validation of ‘pnicogen bonding’ in nitrogen by charge density analysis

2015 ◽  
Vol 17 (4) ◽  
pp. 2330-2334 ◽  
Author(s):  
Sounak Sarkar ◽  
Mysore S. Pavan ◽  
T. N. Guru Row
Keyword(s):  
Nitrogen Atom ◽  
Charge Density ◽  
Experimental Validation ◽  
Density Analysis ◽  
Experimental Charge Density

The participation of a nitrogen atom acting as an electrophile in pnicogen bonding, a hitherto unexplored interaction has been established by experimental charge density analysis.

scholarly journals Halogen...halogen interactions from experimental charge-density analysis

2010 ◽  
Vol 66 (a1) ◽  
pp. s240-s240
Author(s):  
Enrique Espinosa ◽  
Thai Thanh Thu Bui ◽  
Slimane Dahaoui ◽  
Claude Lecomte ◽  
Gautam R. Desiraju
Keyword(s):  
Charge Density ◽  
Density Analysis ◽  
Experimental Charge Density
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