Invariom approach to electron density studies of open-shell compounds: the case of an organic nitroxide radical

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91694-91710 ◽  
Author(s):  
Yu. V. Nelyubina ◽  
I. V. Ananyev ◽  
V. V. Novikov ◽  
K. A. Lyssenko
Keyword(s):  
Electron Density ◽  
Nitroxide Radical ◽  
Open Shell

The study reports the successful modeling of electron density with invarioms for an open-shell compound, an organic nitroxide radical.

Topology of the Electron Density in Open-Shell Systems

2010 ◽  
Vol 114 (2) ◽  
pp. 1200-1206 ◽  
Author(s):  
Rosana M. Lobayan ◽  
Diego R. Alcoba ◽  
Roberto C. Bochicchio ◽  
Alicia Torre ◽  
Luis Lain
Keyword(s):  
Electron Density ◽  
Open Shell

Unpaired electron density in an indolinonic nitroxide radical as determined by polarized neutron diffraction

1991 ◽  
Vol 74 (4) ◽  
pp. 905-918 ◽  
Author(s):  
R. Caciuffo ◽  
O. Francescangeli ◽  
L. Greci ◽  
S. Melone ◽  
B. Gillon ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Electron Density ◽  
Unpaired Electron ◽  
Nitroxide Radical ◽  
Unpaired Electron Density ◽  
Polarized Neutron

scholarly journals Experimental and theoretical characterization of the Zn—Zn bond in [Zn2(η5-C5Me5)2]

2007 ◽  
Vol 63 (6) ◽  
pp. 862-868 ◽  
Author(s):  
Juan F. Van der Maelen ◽  
Enrique Gutiérrez-Puebla ◽  
Ángeles Monge ◽  
Santiago García-Granda ◽  
Irene Resa ◽  
...  
Keyword(s):  
Electron Density ◽  
Density Functional ◽  
Topological Analysis ◽  
Open Shell ◽  
Synchrotron Diffraction ◽  
Functional Theory ◽  
Metal Metal ◽  
Moller Plesset ◽  
Experimental Electron Density

The existence and characterization of a bond between the Zn atoms in the recently synthesized complex [Zn2(η5-C5Me5)2], as well as between Zn and ligand C atoms is firmly based on neutron diffraction and low-temperature X-ray synchrotron diffraction experiments. The multipolar analysis of the experimental electron density and its topological analysis by means of the `Atoms in Molecules' (AIM) approach reveals details of the Zn—Zn bond, such as its open-shell intermediate character (the results are consistent with a typical metal–metal single bond), as well as many other topological properties of the compound. Experimental results are also compared with theoretical ab initio calculations of the DFT (density functional theory) and MP2 (Møller-Plesset perturbation theory) electron densities, giving a coherent view of the bonding in the complex. For instance, charges calculated from the AIM approach applied to the atomic basin of each Zn atom are, on average, +0.72 e from both the experimental and the theoretical electron density, showing a moderate charge transfer from the metal, confirmed by the calculated topological indexes.

Understanding Magnetic Interaction Pathways:  An Experimental Determination of Electron Density in an Alkyne-Substituted Nitronyl Nitroxide Radical

2002 ◽  
Vol 106 (50) ◽  
pp. 12896-12907 ◽  
Author(s):  
Nicolas Claiser ◽  
Mohamed Souhassou ◽  
Claude Lecomte ◽  
Yves Pontillon ◽  
Francisco Romero ◽  
...  
Keyword(s):  
Experimental Determination ◽  
Electron Density ◽  
Nitroxide Radical ◽  
Magnetic Interaction ◽  
Nitronyl Nitroxide ◽  
Nitronyl Nitroxide Radical
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