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Selective dehydrogenation of ammonia borane to borazine and derivatives by rhodium olefin complexes
(2024)Dalton TransactionsThis report presents a selective synthetic approach towards borazine from ammonia borane using a dinuclear rhodium olefin homogeneous catalyst. The synthesis and spectroscopic characterization of a dirhodium ammonia borane complex as an intermediate provides insight into a possible mode of activation.Journal Article -
Versatile dehydrogenation of carbonyls enabled by an iodine(iii) reagent
(2024)Chemical CommunicationsWe report the utilisation of an iodine(iii) reagent to access α,β-unsaturated carbonyls from the corresponding silyl enol ethers of ketones and aldehydes, and from enol phosphates of lactones and lactams. The transformation is rapid, scalable, and can be carried out in one pot, directly dehydrogenating saturated carbonyls.Journal Article -
Quantitative reagent monitoring in paper-based electrochemical rapid diagnostic tests
(2024)Lab on a ChipPaper-based rapid diagnostic tests (RDTs) are an essential component of modern healthcare, particularly for the management of infectious diseases. Despite their utility, these capillary-driven RDTs are compromised by high failure rates, primarily caused by user error. This limits their utility in complex assays that require multiple user operations. Here, we demonstrate how this issue can be directly addressed through continuous electrochemical ...Journal Article -
From a distance: Shuttleworth revisited
(2024)Soft MatterThe Shuttleworth equation: a linear stress-strain relation ubiquitously used in modeling the behavior of soft surfaces. Its validity in the realm of materials subject to large deformation is a topic of current debate. Here, we allow for large deformation by deriving the constitutive behavior of the surface from the general framework of finite kinematics. We distinguish cases of finite and infinitesimal surface relaxation preceding an ...Journal Article -
A general graph neural network based implicit solvation model for organic molecules in water
(2024)Chemical ScienceThe dynamical behavior of small molecules in their environment can be studied with classical molecular dynamics (MD) simulations to gain deeper insight on an atomic level and thus complement and rationalize the interpretation of experimental findings. Such approaches are of great value in various areas of research, e.g., in the development of new therapeutics. The accurate description of solvation effects in such simulations is thereby ...Journal Article -
Characterisation of the ground X⁺²Π_Ω and first excited A⁺²Σ⁺ electronic states of MgO⁺ by high-resolution photoelectron spectroscopy
(2024)Physical Chemistry Chemical PhysicsDespite the importance of MgO⁺ for understanding the electronic structure and chemical bonds in alkaline-earth metal oxides and its potential astrophysical relevance, hardly any spectroscopic information is available on this molecular cation. We report on a high-resolution photoelectron spectroscopic study of MgO using a resonant (1 + 1′) two-photon excitation scheme in combination with PFI-ZEKE photoelectron spectroscopy. By carrying out ...Journal Article -
Valence photoelectron imaging of molecular oxybenzone
(2024)Physical Chemistry Chemical PhysicsAn oxybenzone molecule in the gas phase was characterized by mass spectrometry and angle-resolved photoelectron spectroscopy, using both single and multiphoton ionization schemes. A tabletop high harmonic generation source with a monochromator was used for single-photon ionization of oxybenzone with photon energies of up to 35.7 eV. From this, vertical ionization and appearance energies, as well as energy-dependent anisotropy parameters ...Journal Article -
A unified surface tension model for multi-component salt, organic, and surfactant solutions
(2024)Physical Chemistry Chemical PhysicsDespite the fact that the surface tension of liquid mixtures is of great importance in numerous fields and applications, there are no accurate models for calculating the surface tension of solutions containing water, salts, organic, and amphiphilic substances in a mixture. This study presents such a model and demonstrates its capabilities by modelling surface tension data from the literature. The presented equations not only allow to model ...Journal Article -
Pulsed dynamic nuclear polarization: a comprehensive Floquet description
(2024)Physical Chemistry Chemical PhysicsDynamic nuclear polarization (DNP) experiments using microwave (mw) pulse sequences are one approach to transfer the larger polarization on the electron spin to nuclear spins of interest. How the result of such experiments depends on the external magnetic field and the excitation power is part of an ongoing debate and of paramount importance for applications that require high chemical-shift resolution. To date numerical simulations using ...Journal Article -
Influence of strong π-acceptor ligands on Cr-K-edge X-ray absorption spectral signatures and consequences for the interpretation of surface sites in the Phillips catalyst
(2024)Catalysis Science & TechnologyX-ray absorption spectroscopy (XAS) has been central to the study of the Phillips polymerization catalyst (CrO₃/SiO₂). As Cr K-edge XAS signatures are sensitive to the oxidation state, geometry and types of ligands on surface (active) sites, the superposition of these effects makes their interpretation challenging. Notably, CO has been particularly used as a reductant to generate low valent Cr sites from CrO₃/SiO₂ and as a structural IR ...Journal Article