The Effects of Metal Binding on a Nucleobase: the Experimental Charge Density and Electrostatic Potential in 1H+-Adeniniumtrichlorozinc(II) at 123 K and its Relationship to that in Adenine Hydrochloride Hemihydrate

1997 ◽  
Vol 53 (6) ◽  
pp. 765-776 ◽  
Author(s):  
L. M. Cunane ◽  
M. R. Taylor
Keyword(s):  
Charge Density ◽  
Electrostatic Potential ◽  
Metal Binding ◽  
Experimental Charge Density

scholarly journals Charge density studies of energetic material: RDX

2020 ◽  
Vol 2 (1) ◽  
pp. 1-14
Author(s):  
David Stephen A ◽  
Asthana S.N ◽  
Rajesh. B. Pawar ◽  
Kumuradhas P
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electrostatic Potential ◽  
Topological Analysis ◽  
Energetic Material ◽  
X Ray Diffraction ◽  
Explosive Material ◽  
Cyclotrimethylene Trinitramine ◽  
Density Study ◽  
Experimental Charge Density

Experimental charge density study has been carried out for Cyclotrimethylene-trinitramine (space group Pbca), an explosive material from a low temperature X-ray diffraction experiment. The electron density was modeled using the Hansen-Coppens multipole model and refined to R=0.032 for 6226 unique observed reflections. The electron density, laplacian and electrostatic potential distributions are reported and discussed, especially, the properties of the bond (3,-1) critical points, which are thought to play a key role in the decomposition of the molecule. From the bond topological analysis of all the bonds, it is observed that the N–N bond is the weakest. The dominating nature of the oxygen atoms was clearly well understood from isosurface electrostatic potential of isolated and symmetrically sitting molecules in the crystal.

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.

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

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
Sign in / Sign up

Export Citation Format

Share Document