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

Chemical Applications of X-ray Charge-Density Analysis

2001 ◽  
Vol 101 (6) ◽  
pp. 1583-1628 ◽  
Author(s):  
Tibor S. Koritsanszky ◽  
Philip Coppens
Keyword(s):  
Charge Density ◽  
X Ray ◽  
Density Analysis

Comparative study of X-ray charge-density data on CoSb3

2013 ◽  
Vol 69 (6) ◽  
pp. 570-582 ◽  
Author(s):  
Mette Stokkebro Schmøkel ◽  
Lasse Bjerg ◽  
Finn Krebs Larsen ◽  
Jacob Overgaard ◽  
Simone Cenedese ◽  
...  
Keyword(s):  
Charge Density ◽  
High Performance ◽  
Theoretical Data ◽  
High Energy ◽  
Data Sets ◽  
High Symmetry ◽  
X Ray ◽  
Structure Factors ◽  
Small Crystals ◽  
Density Analysis

CoSb3is an example of a highly challenging case for experimental charge-density analysis due to the heavy elements (suitability factor of ∼0.01), the perfect crystallinity and the high symmetry of the compound. It is part of a family of host–guest structures that are potential candidates for use as high-performance thermoelectric materials. Obtaining and analysing accurate charge densities of the undoped host structure potentially can improve the understanding of the thermoelectric properties of this family of materials. In a previous study, analysis of the electron density gave a picture of covalent Co–Sb and Sb–Sb interactions together with relatively low atomic charges based on state-of-the-art experimental and theoretical data. In the current study, several experimental X-ray diffraction data sets collected on the empty CoSb3framework are compared in order to probe the experimental requirements for obtaining data of high enough quality for charge-density analysis even in the case of very unsuitable crystals. Furthermore, the quality of the experimental structure factors is tested by comparison with theoretical structure factors obtained from periodic DFT calculations. The results clearly show that, in the current study, the data collected on high-intensity, high-energy synchrotron sources and very small crystals are superior to data collected at conventional sources, and in fact necessary for a meaningful charge-density study, primarily due to greatly diminished effects of extinction and absorption which are difficult to correct for with sufficient accuracy.

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.

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.

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