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

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.

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
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