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Physical Organic Approach to Persistent, Cyclable, Low-Potential Electrolytes for Flow Battery Applications.
TLDR
A new approach to electrolyte design is reported that uses physical organic tools for the predictive targeting of electrolytes that possess this combination of properties and applies this approach to the identification of a new pyridinium-based anolyte that undergoes 1e- electrochemical charge-discharge cycling at low potential to a 95% state-of-charge without detectable capacity loss after 200 cycles.
Calorimetric studies of the interactions of metalloenzyme active site mimetics with zinc-binding inhibitors.
TLDR
It is indicated that Zn(BPA)X2 can be used as an active site structural mimetic for zinc metalloenzymes for estimating the free energy contribution of zinc binding to the overall inhibitor active site interactions.
High-Performance Oligomeric Catholytes for Effective Macromolecular Separation in Nonaqueous Redox Flow Batteries
TLDR
The development of oligomeric catholytes based on tris(dialkylamino)cyclopropenium (CP) salts that are specifically tailored for pairing with size-exclusion membranes composed of polymers of intrinsic microporosity (PIMs) are demonstrated, providing a template for the future design of other redox-active oligomers for this application.
Mechanism-Based Design of a High-Potential Catholyte Enables a 3.2 V All-Organic Nonaqueous Redox Flow Battery.
TLDR
A combination of computations, chemical synthesis, and mechanistic analysis is used to develop thioether-substituted cyclopropenium derivatives as high potential electrolytes for nonaqueous RFBs that exhibit redox potentials that are 470-500 mV higher than those of known electrolytes.
Mechanistic Study of Ruthenium-Catalyzed C-H Hydroxylation Reveals an Unexpected Pathway for Catalyst Arrest.
TLDR
Details of this reaction have been unveiled through evaluation of ligand structure-activity relationships, electrochemical and kinetic studies, and pressurized sample infusion high-resolution mass spectrometry (PSI-MS).
Mechanistic Studies Inform Design of Improved Ti(salen) Catalysts for Enantioselective [3 + 2] Cycloaddition.
TLDR
Mechanistic studies to understand the origins of catalyst and substrate trends in an effort to identify a more general catalyst assisted the discovery of a new Ti(salen) catalyst, which substantially expanded the reaction scope and significantly improved the enantioselectivity of synthetically interesting building blocks.
Developing a Predictive Solubility Model for Monomeric and Oligomeric Cyclopropenium-Based Flow Battery Catholytes.
TLDR
A workflow to param-eterize and predict the solubility of conformationally flexible tris-(dialkylamino)cyclopropenium (CP) radi-cal dications is reported, and a statistical model is developed through training on monomer species used to predict new monomeric and dimeric CP deriv-atives with solubilities of >1 M in acetonitrile in all oxidation states.
Integrating Electrochemical and Statistical Analysis Tools for Molecular Design and Mechanistic Understanding.
TLDR
This Account outlines the entry into the field of organic electrochemistry and the implementation of statistical modeling tools for designing organic electrolytes and electrocatalysis, and develops statistical models that provide critical insight into understanding of fundamental processes involved in the disproportionation of organometallic complexes.
Electrochemical Ruthenium-Catalyzed C-H Hydroxylation of Amine Derivatives in Aqueous Acid.
TLDR
The development of an electrochemically driven, ruthenium-catalyzed C-H hydroxylation reaction of amine-derived substrates bearing tertiary C- H bonds is described, which offers a convenient, efficient, and atom-economical method for sp3-C-H bond oxidation.
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