Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate)

2009 ◽  
Vol 113 (17) ◽  
pp. 5151-5156 ◽  
Author(s):  
Yulia V. Nelyubina ◽  
Sergey I. Troyanov ◽  
Mikhail Yu. Antipin ◽  
Konstantin A. Lyssenko
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Crystal Phase ◽  
Oxonium Cation ◽  
Density Analysis ◽  
A Charge

A Charge Density Analysis of Cationic and Anionic Hydrogen Bonds in a “Proton Sponge” Complex

1997 ◽  
Vol 119 (47) ◽  
pp. 11502-11509 ◽  
Author(s):  
Paul R. Mallinson ◽  
Krzysztof Woźniak ◽  
Garry T. Smith ◽  
Kirsty L. McCormack
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Proton Sponge ◽  
Density Analysis ◽  
A Charge

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.

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 in polymorphs of urea–barbituric acid co-crystals

2011 ◽  
Vol 67 (2) ◽  
pp. 144-154 ◽  
Author(s):  
Marlena Gryl ◽  
Anna Krawczuk-Pantula ◽  
Katarzyna Stadnicka
Keyword(s):  
Hydrogen Bond ◽  
High Resolution ◽  
Hydrogen Bonds ◽  
Charge Density ◽  
Barbituric Acid ◽  
Van Der Waals Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Density Analysis ◽  
Resolution Single

High-resolution single-crystal X-ray diffraction measurements at 100 K were performed for the two polymorphs of urea–barbituric acid co-crystals: (I) P21/c and (II) Cc. Experimental and theoretical charge density and its properties were analysed for (I) and (II) in order to confirm the previous observation that in the polymorphs studied the barbituric acid molecules adopt different mesomeric forms, leading to different hydrogen-bond systems. Koch and Popelier criteria were applied to distinguish between hydrogen bonds and van der Waals interactions in the structures presented.

Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred

1996 ◽  
Vol 74 (6) ◽  
pp. 1253-1262 ◽  
Author(s):  
Jordi Mestres ◽  
Miquel Duran ◽  
Juan Bertrán
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Hydrogen Transfer ◽  
Correlation Energy ◽  
Topological Analysis ◽  
Electronic Nature ◽  
Density Distributions ◽  
Density Maps ◽  
Density Analysis ◽  
A Charge

A comparative electronic analysis of the generally termed hydrogen transfers between CH4 and the CH3+, CH3•, and CH3− fragments is presented. These systems are taken as simple models of hydride (H−), hydrogen (H•), and proton (H+) transfers between two carbon fragments (in these simple cases being modelized by two CH3+, CH3•, and CH3− fragments, respectively). The study is mainly focused on analysis of the electronic nature of the type of hydrogen being transferred in each system, and for this reason a topological analysis of charge density distributions was performed. Computation of Bader atomic charges and construction of the charge density, gradient vector field, and Appalachian of the charge density maps reveal the specific features of the electronic nature of the transferring H−, H•, and H+. Moreover, characterization of the bond critical points on the charge density surface permits clarification of the differences in atomic interactions between H−, H•, and H+ and the carbon belonging to each CH3+, CH3•, and CH3− fragment, respectively. A charge density redistribution analysis is also performed to quantify the reorganization of the electron density when going from the reactant complex to the transition state. Finally, effects of inclusion of the correlation energy at the MP2 and CISD levels are also discussed. Key words: electron density, hydrogen transfer, topological density analysis, molecular similarity, Bader density analysis.

A charge density analysis on the proximity effect in dicyanoalkanes

2006 ◽  
Vol 422 (4-6) ◽  
pp. 558-564 ◽  
Author(s):  
José Luis López ◽  
Marcos Mandado ◽  
María J. González Moa ◽  
Ricardo A. Mosquera
Keyword(s):  
Charge Density ◽  
Proximity Effect ◽  
Density Analysis ◽  
A Charge
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