scholarly journals Exploring EPR Parameters of 99Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties

2017 ◽  
Vol 2017 ◽  
pp. 1-8 ◽  
Author(s):  
Bruna T. L. Pereira ◽  
Érika Ferreira Silva ◽  
Mateus A. Gonçalves ◽  
Daiana T. Mancini ◽  
Teodorico C. Ramalho
Keyword(s):  
Thermal Effects ◽  
Hyperfine Coupling ◽  
Hyperfine Coupling Constant ◽  
Spectroscopic Properties ◽  
Water Molecules ◽  
Coupling Constant ◽  
Coordination Environment ◽  
Epr Parameters ◽  
Dynamics Simulations ◽  
Explicit Water

We have evaluated the solvent and thermal effects on spectroscopic parameters of 99Tc complexes coordinated to explicit water molecules. Molecular dynamics simulations were performed followed by hyperfine coupling constant calculations (Aiso). Our results show a significant increase of Aiso, which demonstrates that the studied compounds can be promising contrast agents in MRI.

The β-phosphorus hyperfine coupling constant in nitroxides: 6. Solvent effects in non-cyclic nitroxides

2016 ◽  
Vol 14 (15) ◽  
pp. 3729-3743 ◽  
Author(s):  
Gérard Audran ◽  
Lionel Bosco ◽  
Paulin Nkolo ◽  
Raphael Bikanga ◽  
Paul Brémond ◽  
...  
Keyword(s):  
Solvent Effects ◽  
Hyperfine Coupling ◽  
Hyperfine Coupling Constant ◽  
Coupling Constant ◽  
The Impact

The impact of the solvent on aP and aN decreases strikingly upon increasing both the bulkiness and the polarity of the substituents around the nitroxyl moiety.

scholarly journals Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

2015 ◽  
Vol 143 (24) ◽  
pp. 244306 ◽  
Author(s):  
Ahmad Y. Adam ◽  
Andrey Yachmenev ◽  
Sergei N. Yurchenko ◽  
Per Jensen
Keyword(s):  
Hyperfine Coupling ◽  
Hyperfine Coupling Constant ◽  
Coupling Constant ◽  
Methyl Radical ◽  
Isotropic Hyperfine Coupling
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