Methanolysis of MoCl5 in the presence of different alkaline agents; molecular structures of the polynuclear molybdenum(V) methoxides and electron charge density distribution from X-ray diffraction study of the new K–Mo cluster

Polyhedron ◽  
2014 ◽  
Vol 76 ◽  
pp. 108-116 ◽  
Author(s):  
Tamara A. Bazhenova ◽  
Konstantin A. Lyssenko ◽  
Denis A. Kuznetsov ◽  
Nadezhda V. Kovaleva ◽  
Yuri V. Manakin ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Diffraction Study ◽  
Molecular Structures ◽  
Electron Charge ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
X Ray

X-Ray Electron Charge Density Distribution in Silicon

1986 ◽  
Vol 137 (2) ◽  
pp. 441-447 ◽  
Author(s):  
U. Pietsch ◽  
V. G. Tsirelson ◽  
R. P. Ozerov
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electron Charge ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
X Ray

scholarly journals The electron charge density distribution in a non linear optical compound

2014 ◽  
Vol 70 (a1) ◽  
pp. C380-C380
Author(s):  
Hamzaoui Fodil ◽  
Chouaih Abdelkader
Keyword(s):  
Charge Transfer ◽  
Density Distribution ◽  
Charge Density ◽  
Electron Charge ◽  
X Ray Diffraction ◽  
Amino Groups ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

The 4, 4 dimethyl amino-cyanobiphenyl crystal (DMACB) is characterized by its nonlinear optical properties. The intra molecular charge transfer of this molecule (figure-1) results mainly from the electronic transmission of the electro-acceptor (Cyano) and the electro-donor (Di-Methyl-Amino) groups [1]. An accurate electron charge density distribution around the molecule has been calculated from a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo-Kα radiation. The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. The refinement was carried using the multipolar model of Hansen and Coppens [2]. We have explored systematically the main molecule planes. The different sections show clearly the accumulation of the electron charge density along the chemical bonding. The oxygen lone pairs have been perfectly localized. The charge density function has been used for the calculation of the molecular dipole moment and the electrostatic potential around the molecule [3]. The obtained results show clearly the nature of electron charge transfer in the DMACB compound.

Charge density distribution in aminomethylphosphonic acid

2010 ◽  
Vol 66 (5) ◽  
pp. 559-567 ◽  
Author(s):  
Rafał Janicki ◽  
Przemysław Starynowicz
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
X Ray ◽  
Topological Features ◽  
Aminomethylphosphonic Acid ◽  
Experimental Charge Density

The experimental charge density distribution in aminomethylphosphonic acid has been determined from X-ray diffraction and its topological features have been analyzed. The results have shown that the P—O bonds are highly polarized, moreover the P—OH bond is weaker than the bonds to unprotonated O atoms. These facts have been confirmed by theoretical density functional theory (DFT) calculations, which have shown that the single, strongly polarized bonds within the phosphonate group are modified by hyperconjugation effects.

scholarly journals Experimental and theoretical charge density distribution in Pigment Yellow 101

2015 ◽  
Vol 17 (6) ◽  
pp. 4677-4686 ◽  
Author(s):  
Jonathan J. Du ◽  
Linda Váradi ◽  
Jinlong Tan ◽  
Yiliang Zhao ◽  
Paul W. Groundwater ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Distribution ◽  
Charge Density ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
X Ray ◽  
Multipole Refinement

The charge density distribution in 2,2′-dihydroxy-1,1′-naphthalazine (Pigment Yellow 101; P.Y.101) has been determined using high-resolution X-ray diffraction and multipole refinement, along with density functional theory calculations.

Site Occupation of Excess Al Atoms in Off-Stoichiometric γ-Tial: Measurement of Debye-Waller Factors

1994 ◽  
Vol 364 ◽  
Author(s):  
S. Swaminathan ◽  
I. P. Jones ◽  
D. M. Maher ◽  
H. L. Fraser
Keyword(s):  
Site Occupancy ◽  
Diffraction Method ◽  
Electron Charge ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
X Ray ◽  
Charge Densities ◽  
Structure Factors

AbstractIn recent years, the determination of x-ray structure factors and hence the electron charge density distribution in TiAl has received considerable attention. Experimental assessment of electron charge densities requires accurate values of the Debye-Waller (D-W) factors. This work attempts to determine the Debye-Waller factors from measurements of an Al rich off-stoichiometric single crystal of TiAl using the four circle x-ray diffraction method. The results suggest an ordered substitution of the excess Al atoms on the Ti-sublattice. This result is consistent with previous site occupancy studies.

Electrostatic Properties of Ions in Crystals from X-Ray Diffraction Data

1993 ◽  
Vol 48 (1-2) ◽  
pp. 81-84 ◽  
Author(s):  
Niels K. Hansen
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electrostatic Potential ◽  
Diffraction Data ◽  
Reciprocal Space ◽  
Electrostatic Energy ◽  
X Ray Diffraction ◽  
Charge Density Distribution ◽  
X Ray ◽  
Space Approach

Abstract A procedure for calculating the electrostatic potential and the electrostatic energy of an ion in a crystal is presented. It is based on a mixed direct and reciprocal space approach, and it takes into account the detailed charge density distribution in the crystal which can be obtained from accurate X-ray diffraction measurements.

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.

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