scholarly journals Unraveling the Nature of Weak Hydrogen Bonds and Intermolecular Interactions Involving Elements of Group 14–17 via Experimental Charge Density Analysis

2019 ◽  
Vol 100 (1) ◽  
pp. 203-220 ◽  
Author(s):  
T. N. Guru Row
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Intermolecular Interactions ◽  
Group 14 ◽  
Weak Hydrogen Bonds ◽  
Density Analysis ◽  
Experimental Charge Density

S⋯O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide

2015 ◽  
Vol 17 (38) ◽  
pp. 25411-25420 ◽  
Author(s):  
Sajesh P. Thomas ◽  
Dylan Jayatilaka ◽  
T. N. Guru Row
Keyword(s):  
Charge Density ◽  
Intermolecular Interactions ◽  
Sulfa Drugs ◽  
X Ray ◽  
Density Analysis ◽  
Experimental Charge Density

Experimental charge density analysis combined with the quantum crystallographic technique of X-ray wavefunction refinement (XWR) provides quantitative insights into the intra- and intermolecular interactions formed by acetazolamide, a diuretic drug.

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.

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.

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
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