scholarly journals Extension of the Experimental Electron Density Analysis to Metastable States:  A Case Example of the Spin Crossover Complex Fe(btr)2(NCS)2·H2O

2006 ◽  
Vol 128 (42) ◽  
pp. 13921-13931 ◽  
Author(s):  
Vincent Legrand ◽  
Sébastien Pillet ◽  
Mohamed Souhassou ◽  
Noël Lugan ◽  
Claude Lecomte
Keyword(s):  
Electron Density ◽  
Spin Crossover ◽  
Metastable States ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Experimental Electron Density

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.

A Favorable Case Where an Experimental Electron Density Analysis Offers a Lead for Understanding a Specific Fluxional Process Observed in Solution

2005 ◽  
Vol 44 (26) ◽  
pp. 9607-9609 ◽  
Author(s):  
Yannick Ortin ◽  
Noël Lugan ◽  
Sébastien Pillet ◽  
Mohammed Souhassou ◽  
Claude Lecomte ◽  
...  
Keyword(s):  
Electron Density ◽  
Density Analysis ◽  
Favorable Case ◽  
Electron Density Analysis ◽  
Experimental Electron Density

scholarly journals Experimental electron-density analysis without multipoles

2011 ◽  
Vol 67 (a1) ◽  
pp. C508-C508
Author(s):  
S. Grabowsky ◽  
D. Jayatilaka ◽  
B. Dittrich ◽  
M. A. Spackman
Keyword(s):  
Electron Density ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Experimental Electron Density

Investigation of Zr−C, Zr−N, and Potential Agostic Interactions in an Organozirconium Complex by Experimental Electron Density Analysis

2003 ◽  
Vol 125 (7) ◽  
pp. 1937-1949 ◽  
Author(s):  
Sebastien Pillet ◽  
Guang Wu ◽  
Vichien Kulsomphob ◽  
Benjamin G. Harvey ◽  
Richard D. Ernst ◽  
...  
Keyword(s):  
Electron Density ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Experimental Electron Density
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