The tetracapped truncated tetrahedron in 16-vertex tetrametallaborane structures: spherical aromaticity with an isocloso rather than a closo skeletal electron count

2019 ◽  
Vol 21 (39) ◽  
pp. 22022-22030 ◽  
Author(s):  
Amr A. A. Attia ◽  
Alexandru Lupan ◽  
R. Bruce King ◽  
Sundargopal Ghosh
Keyword(s):  
Low Energy ◽  
Electron Systems ◽  
Dft Studies ◽  
Model Compounds

DFT studies on the experimentally known Cp*3Rh3B12H12Rh(B4H9RhCp*) as well as two model compounds indicate low energy structures with central Rh4B12 tetracapped tetratruncated tetrahedra for these 32 Wadean skeletal electron systems.

σ Bonds: Electronic structure, photophysics, and photochemistry of oligosilanes

2003 ◽  
Vol 75 (8) ◽  
pp. 999-1020 ◽  
Author(s):  
H. A. Fogarty ◽  
D. L. Casher ◽  
Roman Imhof ◽  
T. Schepers ◽  
D. W. Rooklin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chain Length ◽  
Spectral Properties ◽  
Electronic States ◽  
Photochemical Reactions ◽  
Low Energy ◽  
Electron Systems ◽  
Current State ◽  
The Individual ◽  
Almost All

The making and breaking of σ bonds is an integral part of almost all photochemical reactions. Yet, the electronic states of σ electrons are not nearly as well understood as the states of π-electron systems. Efforts in our laboratory to enhance the current state of their understanding are described, using the specific example of oligosilanes. We address the intrinsically cyclic nature of σ delocalization and its dependence on chain length and conformation, both in terms of theory and spectroscopic experiments, from the simplest disilane chromophore to the spectral properties of the individual conformers of permethylated heptasilane. We also describe a new low-energy luminescence from certain conformers of permethylated oligosilanes.

51V solid-state NMR investigations and DFT studies of model compounds for vanadium haloperoxidases

2008 ◽  
Vol 34 (1-2) ◽  
pp. 52-67 ◽  
Author(s):  
Annika Schweitzer ◽  
Torsten Gutmann ◽  
Maria Wächtler ◽  
Hergen Breitzke ◽  
Axel Buchholz ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Dft Studies ◽  
Model Compounds

Influence of Pb(II) Ions on the EPR Properties of the Semiquinone Radicals of Humic Acids and Model Compounds: High Field EPR and Relativistic DFT Studies

2009 ◽  
Vol 113 (51) ◽  
pp. 14115-14122 ◽  
Author(s):  
Maciej Witwicki ◽  
Maria Jerzykiewicz ◽  
Adrian R. Jaszewski ◽  
Julia Jezierska ◽  
Andrzej Ozarowski
Keyword(s):  
Humic Acids ◽  
High Field ◽  
Dft Studies ◽  
Model Compounds ◽  
Semiquinone Radicals ◽  
Relativistic Dft

Low energy excitations of highly correlated electron systems

1994 ◽  
Vol 95 (1-2) ◽  
pp. 39-43 ◽  
Author(s):  
S. R. Julian ◽  
A. P. Mackenzie ◽  
G. J. McMullan ◽  
C. Pfleiderer ◽  
F. S. Tautz ◽  
...  
Keyword(s):  
Low Energy ◽  
Electron Systems ◽  
Correlated Electron Systems ◽  
Correlated Electron ◽  
Highly Correlated
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