Experimental electron density distributions of hydrogen bonds. High-resolution study of α-oxalic acid dihydrate at 100 K

1980 ◽  
Vol 36 (8) ◽  
pp. 1864-1876 ◽  
Author(s):  
E. D. Stevens ◽  
P. Coppens
Keyword(s):  
High Resolution ◽  
Hydrogen Bonds ◽  
Oxalic Acid ◽  
Electron Density ◽  
Oxalic Acid Dihydrate ◽  
Density Distributions ◽  
Experimental Electron Density ◽  
Resolution Study

Weak interactions in chain polymers [M(μ-X)2 L 2]∞ (M = Zn, Cd; X = Cl, Br; L = substituted pyridine) – an electron density study

2009 ◽  
Vol 65 (5) ◽  
pp. 600-611 ◽  
Author(s):  
Ruimin Wang ◽  
Christian W. Lehmann ◽  
Ulli Englert
Keyword(s):  
Hydrogen Bonds ◽  
Electron Density ◽  
Critical Points ◽  
Weak Interactions ◽  
Data Sets ◽  
X Ray Diffraction ◽  
Density Distributions ◽  
The One ◽  
Experimental Electron Density ◽  
Density Study

The experimental electron-density distributions in crystals of five chain polymers [M(μ-X)2(py)2] (M = Zn, Cd; X = Cl, Br; py = 3,5-substituted pyridine) have been obtained from high-resolution X-ray diffraction data sets (sin θ/λ > 1.1 Å−1) at 100 K. Topological analyses following Bader's `Atoms in Molecules' approach not only confirmed the existence of (3, −1) critical points for the chemically reasonable and presumably strong covalent and coordinative bonds, but also for four different secondary interactions which are expected to play a role in stabilizing the polymeric structures which are unusual for Zn as the metal center. These weaker contacts comprise intra- and inter-strand C—H...X—M hydrogen bonds on the one hand and C—X...X—C interhalogen contacts on the other hand. According to the experimental electron-density studies, the non-classical hydrogen bonds are associated with higher electron density in the (3, −1) critical points than the halogen bonds and hence are the dominant interactions both with respect to intra- and inter-chain contacts.

scholarly journals A high-resolution study of mesospheric fine structure with the Jicamarca MST radar

2006 ◽  
Vol 24 (5) ◽  
pp. 1281-1293 ◽  
Author(s):  
R. Sheth ◽  
E. Kudeki ◽  
G. Lehmacher ◽  
M. Sarango ◽  
R. Woodman ◽  
...  
Keyword(s):  
Fine Structure ◽  
High Resolution ◽  
Electron Density ◽  
Correlation Studies ◽  
Spectral Estimates ◽  
Mst Radar ◽  
Anisotropic Structures ◽  
Positive Correlations ◽  
Vertical Gradients ◽  
Resolution Study

Abstract. Correlation studies performed on data from recent mesospheric experiments conducted with the 50-MHz Jicamarca radar in May 2003 and July 2004 are reported. The study is based on signals detected from a combination of vertical and off-vertical beams. The nominal height resolution was 150 m and spectral estimates were obtained after ~1 min integration. Spectral widths and backscattered power generally show positive correlations at upper mesospheric heights in agreement with earlier findings (e.g., Fukao et al., 1980) that upper mesospheric echoes are dominated by isotropic Bragg scatter. In many instances in the upper mesosphere, a weakening of positive correlation away from layer centers (towards top and bottom boundaries) was observed with the aid of improved height resolution. This finding supports the idea that layer edges are dominated by anisotropic turbulence. The data also suggests that negative correlations observed at lower mesospheric heights are caused by scattering from anisotropic structures rather than reflections from sharp vertical gradients in electron density.

scholarly journals Project on comparison of structural parameters and electron density maps of oxalic acid dihydrate

1984 ◽  
Vol 40 (3) ◽  
pp. 184-195 ◽  
Author(s):  
P. Coppens(Project Reporter) ◽  
J. Dam ◽  
S. Harkema ◽  
D. Feil ◽  
R. Feld ◽  
...  
Keyword(s):  
Oxalic Acid ◽  
Electron Density ◽  
Structural Parameters ◽  
Oxalic Acid Dihydrate ◽  
Density Maps

scholarly journals Rapid model building of α-helices in electron-density maps

2010 ◽  
Vol 66 (3) ◽  
pp. 268-275 ◽  
Author(s):  
Thomas C. Terwilliger
Keyword(s):  
High Resolution ◽  
Electron Density ◽  
Model Building ◽  
Main Chain ◽  
Rapid Identification ◽  
Side Chains ◽  
Low Resolution ◽  
Density Maps ◽  
Experimental Electron Density

A method for the identification of α-helices in electron-density maps at low resolution followed by interpretation at moderate to high resolution is presented. Rapid identification is achieved at low resolution, where α-helices appear as tubes of density. The positioning and direction of the α-helices is obtained at moderate to high resolution, where the positions of side chains can be seen. The method was tested on a set of 42 experimental electron-density maps at resolutions ranging from 1.5 to 3.8 Å. An average of 63% of the α-helical residues in these proteins were built and an average of 76% of the residues built matched helical residues in the refined models of the proteins. The overall average r.m.s.d. between main-chain atoms in the modeled α-helices and the nearest atom with the same name in the refined models of the proteins was 1.3 Å.

A First Experimental Electron Density Study on a C70 Fullerene: (C70C2F5)10

2010 ◽  
Vol 65 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Roman Kalinowski ◽  
Manuela Weber ◽  
Sergey I. Troyanov ◽  
Carsten Paulmann ◽  
Peter Luger
Keyword(s):  
High Resolution ◽  
Electron Density ◽  
Theoretical Calculations ◽  
Asymmetric Unit ◽  
Data Set ◽  
X Ray ◽  
Atomic Properties ◽  
Density Methods ◽  
Experimental Electron Density ◽  
Density Study

The electron density of the C70 fullerene C70(C2F5)10 was determined from a high-resolution X-ray data set measured with synchrotron radiation (beamline F1 of Hasylab/DESY, Germany) at a temperature of 100 K. With 140 atoms in the asymmetric unit this fullerene belongs to the largest problems examined until now by electron density methods. Using the QTAIM formalism quantitative bond topological and atomic properties have been derived and compared with the results of theoretical calculations on the title compound and on free C70

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