Molecular Electron Density Distribution and X‐Ray Diffraction Patterns of Smectic A Liquid Crystals – A Simulation Study

ChemPhysChem ◽  
2019 ◽  
Vol 20 (19) ◽  
pp. 2466-2472
Author(s):  
Christian Haege ◽  
Stefan Jagiella ◽  
Frank Giesselmann
Keyword(s):  
Liquid Crystals ◽  
Density Distribution ◽  
Simulation Study ◽  
Electron Density Distribution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Smectic A ◽  
Molecular Electron ◽  
Diffraction Patterns ◽  
Smectic A Liquid Crystals

Low-angle X-ray diffraction patterns of collagen

1956 ◽  
Vol 235 (1201) ◽  
pp. 189-201 ◽  
Keyword(s):  
Electron Microscopy ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Micrographs ◽  
Electron Density Distribution ◽  
X Ray Diffraction ◽  
Collagen Fibres ◽  
X Ray ◽  
Diffraction Patterns ◽  
Different Sources

Measurements have been made of the intensities of up to 25 orders of the low-angle X-ray diffraction patterns of wet and dry collagen fibres from three different sources. From these data Patterson functions have been plotted, and using these curves, and the known results of electron microscopy as guides in making initial assumptions about the electron density distribution in collagen fibres, satisfactory interpretations of the diffraction patterns of wet and dry fibres have been reached. These results show that the conspicuous periodic raised bands seen in electron micrographs of metal-shadowed fibres change in length on wetting the fibres, while the regions between them are but little affected, and it is concluded that these bands are highly disordered regions in dry fibres, becoming more orderly on hydration, while the interbands are always well ordered. Some evidence has also been obtained for the existence of an axial periodicity of about 32·8 Å.

Insight into the Electron Density Distribution in an O,N-Heterocyclic Stannylene by High-Resolution X-ray Diffraction Analysis

2019 ◽  
Vol 2019 (6) ◽  
pp. 875-884 ◽  
Author(s):  
Maxim G. Chegerev ◽  
Alexandr V. Piskunov ◽  
Kseniya V. Tsys ◽  
Andrey G. Starikov ◽  
Klaus Jurkschat ◽  
...  
Keyword(s):  
High Resolution ◽  
Density Distribution ◽  
Diffraction Analysis ◽  
Electron Density ◽  
Electron Density Distribution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Insight Into

Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate

2000 ◽  
Vol 56 (1) ◽  
pp. 155-165 ◽  
Author(s):  
Farid Benabicha ◽  
Virginie Pichon-Pesme ◽  
Christian Jelsch ◽  
Claude Lecomte ◽  
Ahmed Khmou
Keyword(s):  
Electron Density ◽  
Electrostatic Potential ◽  
Electron Density Distribution ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Topological Methods ◽  
X Ray ◽  
Molecular Electron ◽  
Experimental Electron Density ◽  
Experimental Charge Density

The experimental electron density distribution in glycyl-L-threonine dihydrate has been investigated using single-crystal X-ray diffraction data at 110 K to a resolution of (sin θ/λ) = 1.2 Å−1. Multipolar pseudo-atom refinement was carried out against 5417 observed data and the molecular electron density was analyzed using topological methods. The experimental electrostatic potential around the molecule is discussed in terms of molecular interactions. Crystal data: C6H12N2O4.2H2O, Mr = 212.2, orthorhombic, P212121, Z = 4, F(000) = 456 e, T = 110 K, a = 9.572 (3), b = 10.039 (3), c = 10.548 (2) Å, V = 1013.6 (4) Å3, Dx = 1.3 g cm−3, µ = 1.2 cm−1 for λMo = 0.7107 Å.

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