Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects

2015 ◽  
Vol 21 (9) ◽  
Author(s):  
Michal Malček ◽  
Lukáš Bučinský ◽  
Marián Valko ◽  
Stanislav Biskupič
Keyword(s):  
Molecular Dynamics ◽  
Finite Temperature ◽  
Hyperfine Coupling ◽  
Relativistic Effects ◽  
Hyperfine Coupling Constant ◽  
Aqueous Environment ◽  
Coupling Constant

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.

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