scholarly journals Pyrrolinium-substituted Persistent Zwitterionic Ferrocenate Derivative Enabling the Application of Ferrocene Anolyte

2021 ◽  
Author(s):  
Hayoung Song ◽  
Giyun Kwon ◽  
Cooper Citek ◽  
Seungwon Jeon ◽  
Kisuk Kang ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Electron Paramagnetic Resonance ◽  
Rational Design ◽  
Theoretical Studies ◽  
Ferrocene Derivative ◽  
Paramagnetic Resonance ◽  
Orbital Interactions ◽  
Redox Flow Batteries ◽  
Cyclopentadienyl Ligand ◽  
Electron Paramagnetic

Here, we report the imidazolium-/pyrrolinium-substituted persistent zwitterionic ferrocenate derivatives, which were characterized by electron paramagnetic resonance (EPR) and <sup>57</sup>Fe Mössbauer spectroscopy. Additional theoretical studies on these zwitterionic ferrocenate derivatives clearly explain the origin of their thermal stability and the orbital interactions between iron and imidazolium-/pyrrolinium-substituted zwitterionic cyclopentadienyl ligand. Exploiting the facile Fe(II/I) redox chemistry, we successfully demonstrated that the ferrocene derivative can be applied as an example of derivatized ferrocene anolyte for redox-flow batteries. These zwitterionic ferrocenate derivatives will not only deepen our understanding of the intrinsic chemistry of ferrocenate but have the potential to open the way for the rational design of metallocenate derivatives for various applications.

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 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 The First Isolable Low-valent Ferrocene Enabling the Application of Unprecedented Ferrocene Anolyte

2021 ◽  
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 the first example of ferrocene anolyte 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 the rational design of low-valent metallocene derivatives for various applications.

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.

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 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.

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