Exploring the bond topological properties and the charge depletion-impact sensitivity relationship of high energetic TNT molecule via theoretical charge density analysis

2010 ◽  
Vol 959 (1-3) ◽  
pp. 55-61 ◽  
Author(s):  
Arputharaj David Stephen ◽  
Rajesh B. Pawar ◽  
Poomani Kumaradhas
Keyword(s):  
Charge Density ◽  
Impact Sensitivity ◽  
Topological Properties ◽  
Density Analysis ◽  
Relationship Of ◽  
Charge Depletion

Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds

2012 ◽  
Vol 12 (11) ◽  
pp. 5373-5386 ◽  
Author(s):  
Mariya E. Brezgunova ◽  
Emmanuel Aubert ◽  
Slimane Dahaoui ◽  
Pierre Fertey ◽  
Sébastien Lebègue ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Topological Properties ◽  
Density Analysis

Characterization of intra-framework and guest/host interactions in the AlPO4-15 molecular sieve by charge-density analysis

2003 ◽  
Vol 59 (6) ◽  
pp. 687-700 ◽  
Author(s):  
Emmanuel Aubert ◽  
Florence Porcher ◽  
Mohamed Souhassou ◽  
Claude Lecomte
Keyword(s):  
Charge Density ◽  
Topological Properties ◽  
X Ray Diffraction ◽  
Theory Analysis ◽  
Geometrical Properties ◽  
Host Interactions ◽  
Framework Species ◽  
Density Analysis ◽  
Net Charges

The electron-density distribution of AlPO4-15 has been determined using high-resolution single-crystal X-ray diffraction, and the topological properties of the charge density have been calculated using the `atoms in molecules' (AIM) theory. Analysis of the topological properties at the bond critical points has been used to characterize the interactions within the framework, and between the framework and the extra-framework species (ammonium ions and water molecules), and to define atomic properties, such as volume and net charges, uniquely. A comparison between procrystal and multipolar representations of the density was performed in order to explore to what extent the former representation is likely to reflect the interactions in the solid. Correlation with geometrical properties (P—O and Al—O bond lengths, and Al—O—P angle) is found for topological charges obtained from the multipolar model, but not for the results from the procrystal representation.

ChemInform Abstract: Crystal Structure and Charge Density Analysis of Ca(BH4)2.

ChemInform ◽  
2010 ◽  
Vol 41 (13) ◽  
Author(s):  
T. Noritake ◽  
M. Aoki ◽  
M. Matsumoto ◽  
K. Miwa ◽  
S. Towata ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Charge Density ◽  
Density Analysis

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 Halogen bonding from charge-density analysis

2011 ◽  
Vol 67 (a1) ◽  
pp. C99-C100 ◽  
Author(s):  
E. Espinosa ◽  
T. T. T. Bui ◽  
S. Dahaoui ◽  
E. Aubert ◽  
C. Lecomte ◽  
...  
Keyword(s):  
Charge Density ◽  
Halogen Bonding ◽  
Density Analysis

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

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.

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