A5078741528- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Metal-Catalyzed Oxygenation Mechanisms
- Photochemistry and Electron Transfer Studies
- Porphyrin and Phthalocyanine Chemistry
- CO2 Reduction Techniques and Catalysts
- Fluorine in Organic Chemistry
- Machine Learning in Materials Science
- Chemical Reactions and Mechanisms
- Chemical Synthesis and Analysis
- Metabolomics and Mass Spectrometry Studies
- Photosynthetic Processes and Mechanisms
- Synthesis and Catalytic Reactions
- Organometallic Complex Synthesis and Catalysis
- Computational Drug Discovery Methods
- Radical Photochemical Reactions
- Chemical Reaction Mechanisms
- Carbohydrate Chemistry and Synthesis
- Electrocatalysts for Energy Conversion
- Electron Spin Resonance Studies
University of North Carolina at Chapel Hill
2024
Research Triangle Park Foundation
2021
Environmental Protection Agency
2021
Yale University
2017-2019
Protons venture into the inverted region One of most counterintuitive features electron transfer kinetics is region. As Marcus theory predicts and experiments have borne out, slows down once driving force for it becomes especially favorable. Parada et al. now offer evidence such behavior in proton-coupled (see Perspective by Dempsey). Specifically, they examined a series compounds with phenol bridging anthracene (electron acceptor) pyridine (proton derivatives. Time-resolved spectroscopy...
Samarium diiodide in the presence of water and THF (SmI2(H2O)n) has recent years become a versatile useful reagent, mainly for reducing carbonyl-type substrates. This work reports reduction several enamines by SmI2(H2O)n. Mechanistic experiments implicate concerted proton-coupled electron transfer (PCET) pathway, based on various pieces evidence against initial outer-sphere transfer, proton or substrate coordination. A thermochemical analysis indicates that C–H bond formed rate-determining...
The selective transformation of C–H bonds is a longstanding challenge in modern chemistry. A recent report details oxidation via multiple-site concerted proton–electron transfer (MS-CPET), where the proton and electron bond are transferred to separate sites. Reactivity at specific was achieved by appropriate positioning an internal benzoate base. Here, we extend that reactions series molecules with differently substituted fluorenyl-benzoates varying outer-sphere oxidants. These results probe...
Abstract A key challenge in the field of Quantitative Structure Activity Relationships (QSAR) is how to effectively treat experimental error training and evaluation computational models. It often assumed QSAR that models cannot produce predictions which are more accurate than their data. Additionally, it implicitly assumed, by necessity, data points test sets or validation do not contain error, each point a population mean. This work proposes hypothesis can make error-free set assumption...
The transfer of protons and electrons is key to energy conversion storage, from photosynthesis fuel cells. Increased understanding control these processes are needed. A new anthracene-phenol-pyridine molecular triad was designed undergo fast photoinduced multiple-site concerted proton-electron (MS-CPET), with the phenol moiety transferring an electron photoexcited anthracene a proton pyridine. Fluorescence quenching transient absorption experiments in solutions glasses show rapid MS-CPET (3.2 × 10
Hydrogen bonding networks are ubiquitous in biological systems and play a key role controlling the conformational dynamics allosteric interactions of enzymes. Yet small organometallic catalysts, hydrogen rarely controls ligand binding to metal center. In this work, network within well-defined catalyst works concert with cation–dipole gate substrate access active site. An ammine acts as one cofactor, templating pendent crown ether preventing strong donor ligands, such nitriles, nickel Sodium...