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

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

Download Full-text

Relativistic DFT Studies of Dehydrogenation of Methane by Pt Cationic Clusters: Cooperative Effect of Bimetallic Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp062544e ◽

2006 ◽

Vol 110 (33) ◽

pp. 10078-10083 ◽

Cited By ~ 33

Author(s):

Fei Xia ◽

Zexing Cao

Keyword(s):

Cooperative Effect ◽

Bimetallic Clusters ◽

Dft Studies ◽

Relativistic Dft

Download Full-text

Solvent effect on EPR, molecular and electronic properties of semiquinone radical derived from 3,4-dihydroxybenzoic acid as model for humic acid transient radicals: High-field EPR and DFT studies

Chemical Physics Letters ◽

10.1016/j.cplett.2009.03.035 ◽

2009 ◽

Vol 473 (1-3) ◽

pp. 160-166 ◽

Cited By ~ 23

Author(s):

Maciej Witwicki ◽

Julia Jezierska ◽

Andrzej Ozarowski

Keyword(s):

Humic Acid ◽

Solvent Effect ◽

Electronic Properties ◽

High Field ◽

Semiquinone Radical ◽

Dft Studies ◽

Dihydroxybenzoic Acid

Download Full-text

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

Solid State Nuclear Magnetic Resonance ◽

10.1016/j.ssnmr.2008.02.003 ◽

2008 ◽

Vol 34 (1-2) ◽

pp. 52-67 ◽

Cited By ~ 24

Author(s):

Annika Schweitzer ◽

Torsten Gutmann ◽

Maria Wächtler ◽

Hergen Breitzke ◽

Axel Buchholz ◽

...

Keyword(s):

Solid State ◽

Solid State Nmr ◽

Dft Studies ◽

Model Compounds

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04263f ◽

2019 ◽

Vol 21 (39) ◽

pp. 22022-22030 ◽

Cited By ~ 1

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.

Download Full-text