Dokumente Fakultät für Chemie (inkl. GAUSS) nach Erscheinungsdatum
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Development of ¹⁹F and ³¹P Dynamic Nuclear Polarization in the Liquid State
(2025-12-02)Within the last decades, nuclear magnetic resonance (NMR) spectroscopy in the liquid state has become one of the most powerful techniques allowing for the analysis of structures and dynamics of chemical systems at atomic ... -
OH NO! - Investigating the microsolvation of aminoxyl radicals via FTIR spectroscopy
(2025-12-02)This work investigates complexes of stable organic radicals with halogenated alcohols using FTIR jet spectroscopy combined with quantum chemical calculations. Due to the formation of a hydrogen bond, the OH stretching ... -
Bis(amidophenolate)-supported Pnictogen Complexes: Redox Activity, Cooperativity and Electromerism
(2025-11-26)This thesis describes the synthesis, characterization and reactivity of pnictogen compounds derived from the tetradentate, redox-active bis(amidophenolate) ligand, N,N′-bis(3,5-di-tert-butyl-2-phenoxy)-1,2-phenylenediamide. ... -
Site-Selective C–H Activation for Small Molecules and π-Conjugated Polymers
(2025-11-19)The selective installation of organic fragments onto aromatic scaffolds remains a central challenge in organic synthesis. Due to growing concerns over resource depletion and environmental impact, chemists are increasingly ... -
Enantioselective C–H Activations via Cobalt-/Nickel- Electrocatalysis and Iron-Catalyzed C–H Alkylations
(2025-11-12)During the past decade, catalytic C–H activation strategies with transition metal catalysts have been established. However, achieving more sustainable enantioselective transformations with cost-effective base metal catalysts ... -
Investigation of Surface Dynamics on Oxidized Metal Surfaces Using Ion Imaging Techniques
(2025-11-12)Heterogeneous catalysis plays a pivotal role in modern life, with applications ranging from the Haber-Bosch process over ethylene epoxidation to exhaust conversion in modern three-way catalysts in automobiles. While these ... -
Application of Machine Learning Techniques to the N-particle Expansion
(2025-10-08)This thesis explores the use of computational methods in quantum chemistry, focusing on the challenge of accurately computing full configuration interaction (FCI) energies. While FCI represents the exact solution to the ... -
Interfacial Protons vs. Bulk Protons: How Proton Localization Alters ATP Synthase Activity
(2025-09-22)This dissertation investigates proton transfer processes at biological membranes, focusing on the role of FOF1 ATP synthase as a proton consumer. ATP synthase plays a central role in cellular energy conversion by utilizing ... -
Transferable Building Blocks for Rapid & Accurate Prediction of Proteins and Molecular Crystals Optoelectronic Properties
(2025-09-19)Electrostatic properties such as dipole moments, polarizability, and refractive index are essential for understanding molecular interactions, stability, and reactivity, particularly in proteins. These properties influence ... -
Predictive in silico models for competing reaction mechanisms
(2025-09-08)Reactivity is one of the most fundamental concepts in chemistry, determining if a chemical transformation is taking place, its elementary steps and how fast it is. Due to the exponential dependence of the rate constant on ... -
Molecular Zinc(II) Complexes for the CO₂/epoxide Copolymerisation
(2025-09-03)In this thesis, series of novel {ONO}-pincer zinc(II) complexes were synthesized and evaluated as catalysts for the copolymerization of CO₂ and cyclohexene oxide (CHO) under both high (50 bar) and ambient (1 bar) CO₂ ... -
Magnetic Properties and Electron Transfer Coupled Spin Transitions of Molecular Prussian Blue Analogues
(2025-08-29)Prussian Blue, discovered in the early 18th century, is renowned for its intense blue color arising from metal-to-metal charge transfer. Replacing one of the Fe centers with other transition metals produces Prussian Blue ... -
Sub-ns H Atom Pulses: Challenges in Pulse Duration Measurements and Their Use in Surface Scattering Experiments
(2025-08-29)Molecular and atomic beams are essential tools to study fundamental interactions and surface dynamics. Particularly in physics, chemistry, and biology these beams are widely used to study the interaction of neutral particles ... -
Size sensitive rheology of reconstituted actin and vimentin filament networks
(2025-08-29)Intermediate filament (IF) networks provide mechanical resilience to cells. Understanding their viscoelastic properties—and crucially, their dependence on the length scale of deformation—is vital for deciphering physiological ... -
Reductive Elimination in Transition Metal Complexes: Selectivity and Trends across the d-Block
(2025-08-22)Transition metal-catalyzed cross-coupling chemistry requires more insights into the details of diverse and complex reaction mechanisms of different metals and the factors influencing them. This thesis aimed to investigate ... -
Light-Control of Biomimetic and Bioactive Molecules
(2025-08-19)Light-controlled molecules enable precise spatial and temporal regulation of biological activity, supporting both fundamental research and the development of new therapeutics. In this work, photolipids and photocaged ... -
Total Syntheses of natural products derived from the liverwort using pi-acidic catalysts
(2025-07-31)Over the years, many natural products and chemical structures derived from plants, animals, microorganisms and marine organisms have been used as an inspiration for the synthesis of small molecules. The knowledge of using ... -
Exploring Fluorescent Behavior in π-Conjugated Molecules: Synthesis and Structure–Property Insights
(2025-07-30)This thesis investigates the solid-state fluorescence behavior of anthracene and BODIPY-based fluorophores, with a focus on how molecular structure and non-covalent interactions influence photophysical properties. Emphasis ... -
Computational and Mass-Spectrometric Investigation of the Structure and Reactivity of Coinage-Metal Ate Complexes and Thermometer Ions
(2025-07-28)Over the past decades, the combination of electrospray ionization (ESI), multi-stage mass spectrometry (MS^n) and computational methods has proven to be a powerful tool for fundamental studies on organometallic chemistry. ... -
N-Heterocyclic Electroauxiliaries for the Generation of Alkyl Radicals via C−C Bond Cleavage
(2025-07-17)Alkyl radical precursors are essential for a wide variety of photocatalytic and 3d-metal-catalyzed C–C bond forming reactions. In the last decade, neutral organic heterocycles as electroauxiliaries have become reliable ...