scholarly journals Similar ligand–metal bonding for transition metals and actinides? 5f1 U(C7H7)2−versus 3dn metallocenes

2018 ◽  
Vol 9 (29) ◽  
pp. 6292-6306 ◽  
Author(s):  
Dumitru-Claudiu Sergentu ◽  
Frédéric Gendron ◽  
Jochen Autschbach
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metals ◽  
Hyperfine Coupling ◽  
Computational Analysis ◽  
Hyperfine Coupling Constant ◽  
Coupling Constant ◽  
Metal Bonding ◽  
Two Systems ◽  
Metal Ligand

A computational analysis of the electronic structure, bonding and magnetic properties in the 5f1 U(C7H7)2− complex vs. 3d metallocenes is performed. Notably, it is shown that the proton hyperfine coupling constant in U(C7H7)2− is the same in sign and magnitude to that of the 3d7 cobaltocene, but the two systems do not share a similar covalent metal–ligand bonding.

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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