Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering

2020 ◽  
pp. 256-269
Keyword(s):  
Orbital Ordering ◽  
Orbital Physics

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

Radical Enzymes Control the Chemistry of Their Highly Reactive Intermediates Using the Quantum Coulombic Effect

2020 ◽  
Author(s):  
Hossein Khalilian ◽  
Gino A. DiLabio
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Reactive Intermediates ◽  
Hydrogen Bonding Interaction ◽  
Orbital Ordering ◽  
Dynamic Nature ◽  
Radical Intermediate ◽  
Highest Occupied Molecular Orbital ◽  
Bonding Interaction ◽  
Close Proximity

Here, we report an exquisite strategy that the B12 enzymes exploit to manipulate the reactivity of their radical intermediate (Adenosyl radical). Based on the quantum-mechanic calculations, these enzymes utilize a little known long-ranged through space quantum Coulombic effect (QCE). The QCE causes the radical to acquire an electronic structure that contradicts the Aufbau Principle: The singly-occupied molecular orbital (SOMO) is no longer the highest-occupied molecular orbital (HOMO) and the radical is unable to react with neighbouring substrates. The dynamic nature of the enzyme and its structure is expected to be such that the reactivity of the radical is not restored until it is moved into close proximity of the target substrate. We found that the hydrogen bonding interaction between the nearby conserved glutamate residue and the ribose ring of Adenosyl radical plays a crucial role in manipulating the orbital ordering

scholarly journals Unraveling the Orbital Physics in a Canonical Orbital System KCuF3

2021 ◽  
Vol 126 (10) ◽  
Author(s):  
Jiemin Li ◽  
Lei Xu ◽  
Mirian Garcia-Fernandez ◽  
Abhishek Nag ◽  
H. C. Robarts ◽  
...  
Keyword(s):  
Orbital System ◽  
Orbital Physics

scholarly journals Imaging the formation and surface phase separation of the CE phase

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Haibiao Zhou ◽  
Qiyuan Feng ◽  
Yubin Hou ◽  
Masao Nakamura ◽  
Yoshinori Tokura ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Phase Transitions ◽  
Charge Ordering ◽  
Zero Magnetic Field ◽  
Ferromagnetic Phase ◽  
Emergent Properties ◽  
Orbital Ordering ◽  
Strong Electron ◽  
Antiferromagnetic Correlation ◽  
Ordering Transitions

AbstractThe CE phase is an extraordinary phase exhibiting the simultaneous spin, charge, and orbital ordering due to strong electron correlation. It is an ideal platform to investigate the role of the multiple orderings in the phase transitions and discover emergent properties. Here, we use a cryogenic high-field magnetic force microscope to image the phase transitions and properties of the CE phase in a Pr0.5Ca0.5MnO3 thin film. In a high magnetic field, we observed a clear suppression of magnetic susceptibility at the charge-ordering insulator transition temperature (TCOI), whereas, at the Néel temperature (TN), no significant change is observed. This observation favors the scenario of strong antiferromagnetic correlation developed below TCOI but raises questions about the Zener polaron paramagnetic phase picture. Besides, we discoverd a phase-separated surface state in the CE phase regime. Ferromagnetic phase domains residing at the surface already exist in zero magnetic field and show ultra-high magnetic anisotropy. Our results provide microscopic insights into the unconventional spin- and charge-ordering transitions and revealed essential attributes of the CE phase, highlighting unusual behaviors when multiple electronic orderings are involved.

Erratum: Role of magnetic and orbital ordering at the metal-insulator transition inNdNiO3[Phys. Rev. B73, 100409(R) (2006)]

2006 ◽  
Vol 74 (6) ◽  
Author(s):  
V. Scagnoli ◽  
U. Staub ◽  
A. M. Mulders ◽  
M. Janousch ◽  
G. I. Meijer ◽  
...  
Keyword(s):  
Insulator Transition ◽  
Orbital Ordering ◽  
Metal Insulator Transition ◽  
Metal Insulator

Pseudomorphic strain effect on the charge-orbital ordering pattern in Pr0.5Sr0.5MnO3 epitaxial thin films

2005 ◽  
Vol 86 (11) ◽  
pp. 112513 ◽  
Author(s):  
Yasushi Ogimoto ◽  
Naoko Takubo ◽  
Masao Nakamura ◽  
Hiroharu Tamaru ◽  
Makoto Izumi ◽  
...  
Keyword(s):  
Thin Films ◽  
Strain Effect ◽  
Epitaxial Thin Films ◽  
Orbital Ordering

Cooperative enhancement of in-plane orbital ordering by oxygen deficiency and in-plane tensile strain in La 0.7 Sr 0.3 MnO 3−δ thin films

2007 ◽  
Vol 80 (3) ◽  
pp. 37003 ◽  
Author(s):  
C. Aruta ◽  
G. Balestrino ◽  
A. Tebano ◽  
G. Ghiringhelli ◽  
N. B. Brookes
Keyword(s):  
Thin Films ◽  
Tensile Strain ◽  
Oxygen Deficiency ◽  
Orbital Ordering

Polarization-dependent resonant-x-ray diffraction in charge- and orbital-ordering phase ofNd1/2Sr1/2MnO3

1999 ◽  
Vol 60 (4) ◽  
pp. 2425-2428 ◽  
Author(s):  
K. Nakamura ◽  
T. Arima ◽  
A. Nakazawa ◽  
Y. Wakabayashi ◽  
Y. Murakami
Keyword(s):  
Orbital Ordering ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Orbital ordering and two ferromagnetic phases in low-dopedLa1−xSrxMnO3

2000 ◽  
Vol 62 (9) ◽  
pp. 5829-5833 ◽  
Author(s):  
Shun-Qing Shen ◽  
R. Y. Gu ◽  
Qiang-Hua Wang ◽  
Z. D. Wang ◽  
X. C. Xie
Keyword(s):  
Orbital Ordering
Sign in / Sign up

Export Citation Format

Share Document