The Stability of Redox Shuttles for Overcharge Protection in Lithium-Ion Cells: Studied by a Computational Model and Molecular Orbital Analysis

2012 ◽  
Vol 160 (1) ◽  
pp. A155-A159 ◽  
Author(s):  
Jian-Hua Chen ◽  
Li-Ming He ◽  
Richard L. Wang
Keyword(s):  
Computational Model ◽  
Molecular Orbital ◽  
Lithium Ion ◽  
Lithium Ion Cells ◽  
Redox Shuttles ◽  
The Stability ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis ◽  
Overcharge Protection

Lithium Borate Cluster Salts as Redox Shuttles for Overcharge Protection of Lithium-Ion Cells

2010 ◽  
Vol 13 (4) ◽  
pp. A39 ◽  
Author(s):  
Zonghai Chen ◽  
Jun Liu ◽  
A. N. Jansen ◽  
G. GirishKumar ◽  
Bill Casteel ◽  
...  
Keyword(s):  
Lithium Ion ◽  
Lithium Borate ◽  
Lithium Ion Cells ◽  
Redox Shuttles ◽  
Borate Cluster ◽  
Overcharge Protection

On the Stability and Reactivity of Redox Shuttles in Their Neutral and Radical Cation Forms

2015 ◽  
Vol 1740 ◽  
Author(s):  
Susan A. Odom ◽  
Matthew Casselman ◽  
Aman Preet Kaur ◽  
Selin Ergun ◽  
Naijao Zhang
Keyword(s):  
Lithium Ion Batteries ◽  
Radical Cation ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Radical Cations ◽  
Top Performers ◽  
Redox Shuttles ◽  
Redox Shuttle ◽  
The Stability ◽  
Overcharge Protection

ABSTRACTThe performance of aromatic compounds as redox shuttles for overcharge protection in lithium-ion batteries is quite variable and is often difficult to predict. Redox shuttles may decompose in battery electrolyte in their neutral and radical cation forms, both of which are present during overcharge protection. While hundreds of compounds have been evaluated as redox shuttle candidates and a few have stood out as top performers, the reasons for increased stability over similar candidates with slightly different structures is often unclear, and the exploration of decomposition of redox shuttles has been severely limited, restricting our ability to design improved versions of redox shuttles that do not suffer from the same reactions in lithium-ion batteries. To better understand the stability and reactivity of redox shuttles (also relevant to the improvement of positive electrode materials in non-aqueous redox flow batteries) our research has focused on measuring the stability of neutral and oxidized forms of redox shuttle candidates as well as using a variety of spectroscopic methods to analyze the byproducts of decomposition, both from radical cations generated in model solvents and electrolytes from postmortem analysis of failed batteries.

Effect of the intramolecular hydrogen bond in the active metabolite analogs of leflunomide for blocking the Plasmodium falciparum dihydroorotate dehydrogenase enzyme: QTAIM, NBO, and docking study

2020 ◽  
Vol 16 ◽  
Author(s):  
Reihaneh Heidarian ◽  
Mansoureh Zahedi-Tabrizi
Keyword(s):  
Hydrogen Bond ◽  
Plasmodium Falciparum ◽  
Molecular Orbital ◽  
Intramolecular Hydrogen Bond ◽  
Active Metabolite ◽  
Chemical Hardness ◽  
Dihydroorotate Dehydrogenase ◽  
Molecular Orbital Analysis ◽  
Intramolecular Hydrogen ◽  
Orbital Analysis

: Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme. In this investigation, the strength of intramolecular hydrogen bond (IHB) in five analogs of TFM (ATFM) has been analyzed employing density functional theory (DFT) using B3LYP/6-311++G (d, p) level and molecular orbital analysis in the gas phase and water solution. A detailed electronic structure study has been performed using the quantum theory of atoms in molecules (QTAIM) and the hydrogen bond energies (EHB) of stable conformer obtained in the range of 76-97 kJ/mol, as a medium hydrogen bond. The effect of substitution on the IHB nature has been studied by natural bond orbital analysis (NBO). 1H NMR calculations show an upward trend in the proton chemical shift of the enolic proton in the chelated ring (14.5 to 15.7ppm) by increasing the IHB strength. All the calculations confirmed the strongest IHB in 5-F-ATFM and the weakest IHB in 2-F-ATFM. Molecular orbital analysis, including the HOMO-LUMO gap and chemical hardness, was performed to compare the reactivity of inhibitors. Finally, molecular docking analysis was carried out to identify the potency of inhibition of these compounds against PfDHODH enzyme.

Overcharge protection of lithium-ion batteries with phenothiazine redox shuttles

2021 ◽  
Author(s):  
Susan A. Odom
Keyword(s):  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Phenothiazine Derivatives ◽  
Redox Shuttles ◽  
Li Ion ◽  
Overcharge Protection

Overcharge protection of Li-ion batteries with a variety of phenothiazine derivatives.

UPS Study of [2,2] (2,5)Furanophane and [2,2] (2,5)Thiophenophane Evidence Regarding the Importance of Through Bond and Through Space Interactions

1978 ◽  
Vol 33 (8) ◽  
pp. 959-963 ◽  
Author(s):  
Fernando Bernardi ◽  
Andrea Bottoni ◽  
Francesco Paolo Colonna ◽  
Giuseppe Distefano ◽  
Ugo Folli ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Photoelectron Spectra ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

The ultraviolet photoelectron spectra of [2,2](2,5)furanophane (FUPH) and [2,2](2,5)thiophenophane (THPH) have been analyzed on the basis of a perturbational molecular orbital analysis, by comparison with CNDO/2 computations and by correlating them with the spectra of related molecules. Through space and through bond interactions between the two heteroaromatic rings are shown to be important in determining the ordering of the outermost MO’s in this class of compounds.

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