Exploring the Lower Limit in Hydrogen Bonds:  Analysis of Weak C−H···O and C−H···π Interactions in Substituted Coumarins from Charge Density Analysis

2005 ◽  
Vol 109 (4) ◽  
pp. 659-672 ◽  
Author(s):  
Parthapratim Munshi ◽  
Tayur N. Guru Row
Keyword(s):  
Hydrogen Bonds ◽  
Charge Density ◽  
Lower Limit ◽  
Π Interactions ◽  
Density Analysis ◽  
Substituted Coumarins

Charge density analysis of abiraterone acetate

2020 ◽  
Vol 76 (6) ◽  
pp. 1018-1026 ◽  
Author(s):  
Alexander A. Korlyukov ◽  
Anna V. Vologzhanina ◽  
Damian Trzybinski ◽  
Maura Malinska ◽  
Krzysztof Wozniak
Keyword(s):  
Charge Density ◽  
Crystal Packing ◽  
Voronoi Tessellation ◽  
Binding Pocket ◽  
Abiraterone Acetate ◽  
Molecular Surface ◽  
Main Role ◽  
Π Interactions ◽  
Density Analysis ◽  
Cytochrome P450 Family

A high-resolution single-crystal X-ray diffraction study of abiraterone acetate (1) has been carried out. The charge density distribution in the crystal of this anticancer drug is reconstructed from experimental data. The nature and the contributions of various intermolecular interactions to the total crystal energy are studied by means of the quantum theory `Atoms-in-Molecules', a non-covalent interactions method and energy framework plots. In general, dispersion C—H...H—C and C—H...π interactions play the main role in crystal packing of 1. The Voronoi tessellation analysis of 1 confirmed that contribution of hydrophobic and hydrophilic interactions to the molecular surface is close to their contribution to the total crystal energy. Similar analysis of abiraterone complexes with the cytochrome P450 family demonstrated that contribution of the C—H...H—C and C—H...π interactions to the molecular surface of the drug remains unchanged to fit the binding pocket, despite the presence of water and heme molecules, and hydrophilic groups within the pocket.

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

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

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

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
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