scholarly journals Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors

CrystEngComm ◽  
2015 ◽  
Vol 17 (14) ◽  
pp. 2815-2826 ◽  
Author(s):  
Isabelle L. Kirby ◽  
Mateusz B. Pitak ◽  
Claire Wilson ◽  
Philip A. Gale ◽  
Simon J. Coles
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Receptor Complex ◽  
Anion Receptors ◽  
Anion Receptor ◽  
Receptor Complexes ◽  
Distribution Studies ◽  
Substituted Urea

Building on previous studies of anion-receptor complexes based on a urea scaffold substituted symmetrically with electron-withdrawing nitro groups, the electron density distribution in an analogous thiourea receptor complex and the related asymmetrically substituted urea and thiourea receptors are described.

Syntheses and electron density distribution studies in two new imidazole derivatives

2020 ◽  
Vol 1206 ◽  
pp. 127657 ◽  
Author(s):  
Maharzadi Noureen Shahi ◽  
Alia Iqbal ◽  
Rashida Bibi ◽  
Misbah-ul-Ain Khan ◽  
Maqsood Ahmed ◽  
...  
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Imidazole Derivatives ◽  
Distribution Studies

Effect of sintering temperature on the magnetic properties and charge density distribution of nano-NiO

2014 ◽  
Vol 68 (6) ◽  
Author(s):  
Subramanian Saravanakumar ◽  
Ramachandran Saravanan ◽  
Subramanian Sasikumar
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Sintering Temperature ◽  
Precipitation Method ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
X Ray ◽  
Distribution Studies

AbstractPhase pure nano nickel oxide was synthesized by the chemical precipitation method and sintered at 200°C, 400°C and 600°C, respectively, to study the effect of sintering on the charge distribution and magnetism. The samples were analyzed by X-ray diffraction for electron density distribution studies, vibrating sample magnetometry for magnetic behavior and by UV-VIS spectrophotometry for optical characteristics. Rearrangement of charge density distribution with respect to sintering temperature was analyzed through the maximum entropy method employed using powder X-ray diffraction data. The observed magnetic transition with respect to the temperature/size effect was analyzed and correlated with electron density distribution studies.

scholarly journals Resonance-assisted/impaired anion–π interaction: towards the design of novel anion receptors

RSC Advances ◽  
2020 ◽  
Vol 10 (59) ◽  
pp. 36181-36191
Author(s):  
Juan Du ◽  
Changwei Wang ◽  
Shiwei Yin ◽  
Wenliang Wang ◽  
Yirong Mo
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Anion Receptors ◽  
Hammett Equation

Substituents alter the electron density distribution in benzene in various ways, depending on their electron withdrawing and donating capabilities, as summarized by the empirical Hammett equation.

A study on α-RuCl3 crystal structure by scanning tunneling microscopy

1989 ◽  
Vol 47 ◽  
pp. 30-31
Author(s):  
H.-J. Cantow ◽  
H. Hillebrecht ◽  
S. Magonov ◽  
H. W. Rotter ◽  
G. Thiele
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Scanning Tunneling Microscopy ◽  
Electron Density ◽  
Structure Determination ◽  
Electron Density Distribution ◽  
Scanning Tunneling ◽  
Monoclinic Space Group ◽  
Tunneling Microscopy ◽  
X Ray

From X-ray analysis, the conclusions are drawn from averaged molecular informations. Thus, limitations are caused when analyzing systems whose symmetry is reduced due to interatomic interactions. In contrast, scanning tunneling microscopy (STM) directly images atomic scale surface electron density distribution, with a resolution up to fractions of Angstrom units. The crucial point is the correlation between the electron density distribution and the localization of individual atoms, which is reasonable in many cases. Thus, the use of STM images for crystal structure determination may be permitted. We tried to apply RuCl3 - a layered material with semiconductive properties - for such STM studies. From the X-ray analysis it has been assumed that α-form of this compound crystallizes in the monoclinic space group C2/m (AICI3 type). The chlorine atoms form an almost undistorted cubic closed package while Ru occupies 2/3 of the octahedral holes in every second layer building up a plane hexagon net (graphite net). Idealizing the arrangement of the chlorines a hexagonal symmetry would be expected. X-ray structure determination of isotypic compounds e.g. IrBr3 leads only to averaged positions of the metal atoms as there exist extended stacking faults of the metal layers.

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