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View article: Machine Learning Models for Predicting Electronic Coupling in TEMPO/TEMPO+ Systems
Machine Learning Models for Predicting Electronic Coupling in TEMPO/TEMPO+ Systems Open
Organic Radical Batteries (ORBs) based on the TEMPO (2,2,6,6-tetramethylpiperidin-1-yl oxyl) radical have drawn significant attention owing to their unique redox properties. A key factor influencing ORB's redox properties, i.e., the kineti…
View article: Excited State Branching Processes in a Ru(II)‐Based Donor–Acceptor–Donor System
Excited State Branching Processes in a Ru(II)‐Based Donor–Acceptor–Donor System Open
Excited state properties such as excitation energy, accessibility of the respective excited state either by direct or indirect population transfer, and its lifetime govern the application of these excited states in light‐driven reactions, …
View article: Entangled excited state branching processes in a Ru(II)-based push-pull triad
Entangled excited state branching processes in a Ru(II)-based push-pull triad Open
Compared with triplet metal-to-ligand charge transfer (3MLCT) states, charge-separated (3CS) excited states involving organic moieties, such as triplet intra-ligand or ligand-to-ligand charge transfer (3ILCT and 3LLCT) states, tend to poss…
View article: Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems
Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems Open
This research elucidates the intricate nature of electronic coupling in the redox-active (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO), commonly utilized in organic radical batteries. This study employs a combination of classical molecul…
View article: Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System
Efficient Method for Achieving Electronic Coupling in TEMPO/TEMPO+ System Open
This research elucidates the intricate nature of electronic coupling in the redox- active (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO), commonly utilized in organic radical batteries (ORBs). The study employs a combination of classical …
View article: Light‐Induced Charge Separation in Covalently Linked BODIPY‐Quinone‐Alkyne Dyads
Light‐Induced Charge Separation in Covalently Linked BODIPY‐Quinone‐Alkyne Dyads Open
Visible light‐induced charge separation and directional charge transfer are cornerstones for artificial photosynthesis and the generation of solar fuels. Here, we report synthetic access to a series of noble metal‐free donor‐acceptor dyads…
View article: CCDC 2056949: Experimental Crystal Structure Determination
CCDC 2056949: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2056947: Experimental Crystal Structure Determination
CCDC 2056947: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2056948: Experimental Crystal Structure Determination
CCDC 2056948: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: The three kingdoms—Photoinduced electron transfer cascades controlled by electronic couplings
The three kingdoms—Photoinduced electron transfer cascades controlled by electronic couplings Open
Excited states are the key species in photocatalysis, while the critical parameters that govern their applications are (i) excitation energy, (ii) accessibility, and (iii) lifetime. However, in molecular transition metal-based photosensiti…
View article: Electron transfer in TEMPO-based organic radical batteries governed by electronic coupling
Electron transfer in TEMPO-based organic radical batteries governed by electronic coupling Open
This research elucidates the intricate nature of electronic coupling values for the redox-active (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO) often used in organic radical batteries (ORBs), employing a combination of classical molecular…
View article: The three kingdoms - Photoinduced electron transfer cascades controlled by electronic couplings
The three kingdoms - Photoinduced electron transfer cascades controlled by electronic couplings Open
Excited states are the key species in photocatalysis, while the critical parameters that govern their applications are: i) excitation energy, ii) accessibility, and iii) lifetime. However, in molecular transition metal-based photosensitize…
View article: Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic‐Theoretical Approach
Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic‐Theoretical Approach Open
Invited for this month's cover is the group of Stephan Kupfer at the Friedrich Schiller University Jena. The image shows the charge transfer from TEMPO to thiophene in organic radical batteries. The Research Article itself is available at …
View article: Front Cover: Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic‐Theoretical Approach (ChemSusChem 2/2023)
Front Cover: Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic‐Theoretical Approach (ChemSusChem 2/2023) Open
The Front Cover shows the charge transfer from TEMPO to the thiophene backbone moiety within organic radical batteries. The wells illustrate the calculated potential energy surfaces on which the charge transfer is based. Within the wells t…
View article: Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic‐Theoretical Approach**
Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic‐Theoretical Approach** Open
The development of sustainable energy storage devices is crucial for the transformation of our energy management. In this scope, organic batteries attracted considerable attention. To overcome the shortcomings of typically applied material…
View article: Solid-to-Liposome Conformational Transition of Phosphatidylcholine and Phosphatidylserine Probed by Atomic Force Microscopy, Infrared Spectroscopy, and Density Functional Theory Calculations
Solid-to-Liposome Conformational Transition of Phosphatidylcholine and Phosphatidylserine Probed by Atomic Force Microscopy, Infrared Spectroscopy, and Density Functional Theory Calculations Open
Liposomes are emerging therapeutic formulations for site-specific delivery of chemotherapeutic drugs. The efficiency and selectivity of drug delivery by these carriers largely rely on their surface properties, shape, and size. There is a g…
View article: Tailored Charge Transfer Kinetics in Organic Radical Batteries – A Joint Synthetic-Theoretical Approach
Tailored Charge Transfer Kinetics in Organic Radical Batteries – A Joint Synthetic-Theoretical Approach Open
The development of sustainable energy storage devices is crucial for the transformation of our energy management. In this scope, organic batteries attracted considerable attention. To overcome the shortcomings of typically applied material…
View article: Trajectories used for Tailoring Charge Transfer Kinetics in Organic Radical Batteries
Trajectories used for Tailoring Charge Transfer Kinetics in Organic Radical Batteries Open
Trajectories, which are discussed in our work "Tailored Charge Transfer Kinetics in Organic Radical Batteries - A Joint Synthetic-Theoretical Approach" The trajectories were obtained by linearly interpolating in internal coordinates (LIICs…
View article: Trajectories used for Tailoring Charge Transfer Kinetics in Organic Radical Batteries
Trajectories used for Tailoring Charge Transfer Kinetics in Organic Radical Batteries Open
Trajectories, which are discussed in our work "Tailored Charge Transfer Kinetics in Organic Radical Batteries - A Joint Synthetic-Theoretical Approach" The trajectories were obtained by linearly interpolating in internal coordinates (LIICs…
View article: Iron(0)‐Mediated Stereoselective (3+2)‐Cycloaddition of Thiochalcones via a Diradical Intermediate
Iron(0)‐Mediated Stereoselective (3+2)‐Cycloaddition of Thiochalcones via a Diradical Intermediate Open
Reactions of α,β‐unsaturated aromatic thioketones 1 (thiochalcones) with Fe 3 (CO) 12 leading to η 4 ‐1‐thia‐1,3‐diene iron tricarbonyl complexes 2 , [FeFe] hydrogenase mimics 3 , and the thiopyrane adduct 4 are described. Obtained product…