Analysis of oxygen bonding with metals of different oxidation states from experimental charge density distribution

2019 ◽  
Vol 555 ◽  
pp. 21-31 ◽  
Author(s):  
K. Sujatha ◽  
S. Israel ◽  
C. Anzline ◽  
K.S. Syed Ali ◽  
R.A.J.R. Sheeba ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Oxidation States ◽  
Charge Density Distribution ◽  
Experimental Charge Density

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 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.

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.

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

scholarly journals Experimental charge-density distribution in grossular under high pressure – a feasibility study

2019 ◽  
Vol 75 (a2) ◽  
pp. e260-e260
Author(s):  
Roman Gajda ◽  
Marcin Stachowicz ◽  
Anna Makal ◽  
Szymon Sutula ◽  
Pierre Fertey ◽  
...  
Keyword(s):  
High Pressure ◽  
Density Distribution ◽  
Charge Density ◽  
Feasibility Study ◽  
Charge Density Distribution ◽  
Experimental Charge Density

scholarly journals Experimental charge density distribution of non-coordinating sp3 carbanions in [Mg{(pz*)3C}2]

2011 ◽  
Vol 47 (10) ◽  
pp. 2931 ◽  
Author(s):  
Daniel Kratzert ◽  
Dirk Leusser ◽  
Daniel Stern ◽  
Jens Meyer ◽  
Frank Breher ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density
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