scholarly journals Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets

2016 ◽  
Vol 138 (7) ◽  
pp. 2280-2291 ◽  
Author(s):  
Leonardo H. R. Dos Santos ◽  
Arianna Lanza ◽  
Alyssa M. Barton ◽  
Jamie Brambleby ◽  
William J. A. Blackmore ◽  
...  
Keyword(s):  
Electron Density ◽  
Quantum Magnets ◽  
Density Analysis ◽  
Low Dimensional ◽  
Copper Pyrazine ◽  
Electron Density Analysis

scholarly journals Electron density analysis in quantum magnets

2016 ◽  
Vol 72 (a1) ◽  
pp. s313-s313
Author(s):  
Rebecca Scatena ◽  
Leonardo H. R. Dos Santos ◽  
Arianna Lanza ◽  
Nicola Casati ◽  
Björn Wehinger ◽  
...  
Keyword(s):  
Electron Density ◽  
Quantum Magnets ◽  
Density Analysis ◽  
Electron Density Analysis

Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis

2005 ◽  
Vol 61 (4) ◽  
pp. 418-428 ◽  
Author(s):  
Adam I. Stash ◽  
Kiyoaki Tanaka ◽  
Kazunari Shiozawa ◽  
Hitoshi Makino ◽  
Vladimir G. Tsirelson
Keyword(s):  
Electron Density ◽  
Topological Analysis ◽  
Electronic Energy ◽  
Ligand Interaction ◽  
Atomic Interactions ◽  
Particle Potential ◽  
Density Analysis ◽  
The One ◽  
Electron Density Analysis ◽  
Experimental Electron Density

A topological analysis of the experimental electron density in racemic ethylenebis(1-indenyl)zirconium dichloride, C20H16Cl2Zr, measured at 100 (1) K, has been performed. The atomic charges calculated by the numerical integration of the electron density over the zero-flux atomic basins demonstrate the charge transfer of 2.25 e from the Zr atom to the two indenyl ligands (0.19 e to each) and two Cl atoms (0.93 e to each). All the atomic interactions were quantitatively characterized in terms of the electron density and the electronic energy-density features at the bond critical points. The Zr—C2 bond paths significantly curved towards the C1—C2 bond were found; no other bond paths connecting the Zr atom and indenyl ligand were located. At the same time, the π-electrons of the C1—C2 bond are significantly involved in the metal–ligand interaction. The electron density features indicate that the indenyl coordination can be approximately described as η1 with slippage towards η2. The `ligand-opposed' charge concentrations around the Zr atom were revealed using the Laplacian of the electron density and the one-particle potential; they were linked to the orbital representations. Bonds in the indenyl ligand were characterized using the Cioslowski–Mixon bond-order indices calculated directly from the experimental electron density.

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