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

2009 ◽  
Vol 473 (1-3) ◽  
pp. 160-166 ◽  
Author(s):  
Maciej Witwicki ◽  
Julia Jezierska ◽  
Andrzej Ozarowski
Keyword(s):  
Humic Acid ◽  
Solvent Effect ◽  
Electronic Properties ◽  
High Field ◽  
Semiquinone Radical ◽  
Dft Studies ◽  
Dihydroxybenzoic Acid

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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

Phenoxyl Radicals Hydrogen-Bonded to Imidazolium: Analogues of Tyrosyl D. of Photosystem II: High-Field EPR and DFT Studies

2005 ◽  
Vol 117 (33) ◽  
pp. 5448-5451 ◽  
Author(s):  
Laurent Benisvy ◽  
Robert Bittl ◽  
Eberhard Bothe ◽  
C. David Garner ◽  
Jonathan McMaster ◽  
...  
Keyword(s):  
Photosystem Ii ◽  
High Field ◽  
Dft Studies ◽  
Phenoxyl Radicals ◽  
Hydrogen Bonded

Spectroscopic, DFT studies and electronic properties of novel functionalized bis-1,3,4-thiadiazoles

2019 ◽  
Vol 73 (11) ◽  
pp. 2803-2812 ◽  
Author(s):  
Ahmed S. Abo Dena ◽  
Zeinab A. Muhammad ◽  
Walid M. I. Hassan
Keyword(s):  
Electronic Properties ◽  
Dft Studies

scholarly journals Solvent effect on molecular structures: X-ray and DFT studies

2017 ◽  
Vol 73 (a2) ◽  
pp. C477-C477
Author(s):  
Urmila H. Patel ◽  
Vijay M. Barot ◽  
Sahaj A. Gandhi ◽  
Bharatkumar D. Patel ◽  
Mahesh K. Patel ◽  
...  
Keyword(s):  
Solvent Effect ◽  
Molecular Structures ◽  
Dft Studies ◽  
X Ray

scholarly journals High-Field Electronic Properties of Graphene

2010 ◽  
Vol 159 (1-2) ◽  
pp. 238-244 ◽  
Author(s):  
U. Zeitler ◽  
A. J. M. Giesbers ◽  
A. McCollam ◽  
E. V. Kurganova ◽  
H. J. van Elferen ◽  
...  
Keyword(s):  
Electronic Properties ◽  
High Field
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