X-ray derived experimental charge density distribution in GaF3 and VF3 solid systems

2016 ◽  
Vol 496 ◽  
pp. 74-81 ◽  
Author(s):  
K. Sujatha ◽  
S. Israel ◽  
C. Anzline ◽  
R. Niranjana Devi ◽  
R.A.J.R. Sheeba
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
X Ray ◽  
Experimental Charge Density

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.

Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
Author(s):  
Konstatin A Lyssenko ◽  
Mikhail Yu Antipin ◽  
Mikhail E Gurskii ◽  
Yurii N Bubnov ◽  
Anna L Karionova ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Experimental charge density distribution and its correlation to structural and optical properties of Sm 3+ doped Nd 2 O 3 nanophosphors

2017 ◽  
Vol 35 (11) ◽  
pp. 1102-1114 ◽  
Author(s):  
Morris Marieli Antoinette ◽  
S. Israel ◽  
G. Sathya ◽  
Arlin Jose Amali ◽  
John L. Berchmans ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Distribution ◽  
Charge Density ◽  
Structural And Optical Properties ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Charge density distribution and theoretical analysis of low and high energy phosphate esters

RSC Advances ◽  
2015 ◽  
Vol 5 (117) ◽  
pp. 96623-96638 ◽  
Author(s):  
Adrian Mermer ◽  
Tadeusz Lis ◽  
Przemysław Starynowicz
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Lone Pair ◽  
High Energy ◽  
Phosphate Esters ◽  
High Energy Phosphate ◽  
Charge Density Distribution ◽  
Oxygen Lone Pair ◽  
Hydrolysis Of ◽  
Experimental Charge Density

There is a strict relation between the energy of hydrolysis of phosphate esters and the extent of interactions between the p ester oxygen lone pair and the antibonding orbitals of the rest of the molecule. Its impact on experimental charge density distribution is analyzed.

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.

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

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.

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