scholarly journals Electron paramagnetic resonance and theoretical studies of Nb in 4H- and 6H-SiC

2012 ◽  
Vol 112 (8) ◽  
pp. 083711 ◽  
Author(s):  
Nguyen Tien Son ◽  
Xuan Thang Trinh ◽  
Andreas Gällström ◽  
Stefano Leone ◽  
Olof Kordina ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Electron Paramagnetic

Theoretical Studies on the Gyromagnetic Factors and the Hyperfine Structure Constants for the Tetragonal Copper Center in KTaO3

2005 ◽  
Vol 60 (8-9) ◽  
pp. 615-618 ◽  
Author(s):  
Hui-Ning Dong
Keyword(s):  
Experimental Data ◽  
Electron Paramagnetic Resonance ◽  
Hyperfine Structure ◽  
Defect Structure ◽  
Electrostatic Repulsion ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Copper Center ◽  
Structure Constants ◽  
Electron Paramagnetic

The gyromagnetic factors g∥, g⊥ and the hyperfine structure constants A∥ and A⊥ of the tetragonal Cu2+ center in KTaO3 are theoretically studied in this work. Based on the analyses of the electron paramagnetic resonance results of this center, it is found that the impurity Cu2+ occupies the octahedral Ta5+ site, associated with a nearest-neighbouring oxygen vacancy VO along the C4 axis. Due to the electrostatic repulsion of VO, Cu2+ is displaced away from VO by ΔZ(≈ −0.29 Å ) along the C4 axis. The theoretical values of the g and A factors based on the above defect structure and the impurity displacement agreee reasonably with the experimental data.

Low-Valent Ferrocenes

2020 ◽  
Author(s):  
Hayoung Song ◽  
Giyun Kwon ◽  
Cooper Citek ◽  
Seungwon Jeon ◽  
Kisuk Kang ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Thermodynamic Stability ◽  
Rational Design ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Orbital Interactions ◽  
Redox Flow Batteries ◽  
Low Valent ◽  
Functionalized Ligands ◽  
Electron Paramagnetic

Here, we report the first isolable low-valent biscyclopentadienyl iron complexes stabilized by NHC-functionalized ligands (NHC-Cps), which were characterized by electron paramagnetic resonance (EPR) and <sup>57</sup>Fe Mössbauer spectroscopy. Additional theoretical studies on these formally low-valent ferrocene complexes clearly explain the origin of their thermodynamic stability and the orbital interactions between iron and NHC-Cp. Exploiting the facile Fe(II/I) redox chemistry, we successfully demonstrated that the NHC-Fc compounds can be applied as anolytes for redox-flow batteries. These low-valent species will not only deepen our understanding of the intrinsic chemistry of low-valent ferrocene but have the potential to open the way for rational design of highly-reduced metallocene derivatives for various applications.

Theoretical Studies of the EPR Parameters of Nd3+ in LiYF4

2004 ◽  
Vol 59 (4-5) ◽  
pp. 235-238 ◽  
Author(s):  
Shao-Yi Wu ◽  
Hui-Ning Dong
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Crystal Field ◽  
Structural Parameters ◽  
Tetragonal Symmetry ◽  
Theoretical Studies ◽  
Superposition Model ◽  
Paramagnetic Resonance ◽  
Epr Parameters ◽  
Crystal Field Parameters ◽  
Electron Paramagnetic

The perturbation formulas of the electron paramagnetic resonance (EPR) parameters g∥, g⊥, A∥ and A⊥ for a 4f3(Nd3+) ion in tetragonal symmetry are established in this work. In these formulas, the contributions to the EPR parameters arising from the second-order perturbation terms and the admixtures of different states are included. Then the above formulas are applied to a tetragonal Nd3+ center in LiYF4, where the related crystal-field parameters are calculated from the superposition model and the local structural parameters of the Y3+ site occupied by the impurity Nd3+. The EPR parameters and the optical spectra within the 4I9/2 and 4I11/2 states obtained in this work agree reasonably with the observed values.

scholarly journals Low-Valent Ferrocenes

2020 ◽  
Author(s):  
Hayoung Song ◽  
Giyun Kwon ◽  
Cooper Citek ◽  
Seungwon Jeon ◽  
Kisuk Kang ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Thermodynamic Stability ◽  
Rational Design ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Orbital Interactions ◽  
Redox Flow Batteries ◽  
Low Valent ◽  
Functionalized Ligands ◽  
Electron Paramagnetic

Here, we report the first isolable low-valent biscyclopentadienyl iron complexes stabilized by NHC-functionalized ligands (NHC-Cps), which were characterized by electron paramagnetic resonance (EPR) and <sup>57</sup>Fe Mössbauer spectroscopy. Additional theoretical studies on these formally low-valent ferrocene complexes clearly explain the origin of their thermodynamic stability and the orbital interactions between iron and NHC-Cp. Exploiting the facile Fe(II/I) redox chemistry, we successfully demonstrated that the NHC-Fc compounds can be applied as anolytes for redox-flow batteries. These low-valent species will not only deepen our understanding of the intrinsic chemistry of low-valent ferrocene but have the potential to open the way for rational design of highly-reduced metallocene derivatives for various applications.

scholarly journals High-Frequency/High-Field Electron Paramagnetic Resonance and Theoretical Studies of Tryptophan-Based Radicals

2018 ◽  
Vol 122 (12) ◽  
pp. 3170-3176 ◽  
Author(s):  
Ian Davis ◽  
Teruaki Koto ◽  
James R. Terrell ◽  
Alexander Kozhanov ◽  
J. Krzystek ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
High Frequency ◽  
High Field ◽  
Theoretical Studies ◽  
Paramagnetic Resonance ◽  
Field Electron ◽  
Electron Paramagnetic
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