A5009437176- Mass Spectrometry Techniques and Applications
- Analytical Chemistry and Chromatography
- Molecular Sensors and Ion Detection
- Supramolecular Chemistry and Complexes
- Crystallization and Solubility Studies
- Computational Drug Discovery Methods
- X-ray Diffraction in Crystallography
- Machine Learning in Materials Science
- Porphyrin and Phthalocyanine Chemistry
- Various Chemistry Research Topics
- Process Optimization and Integration
- Supramolecular Self-Assembly in Materials
- Recycling and Waste Management Techniques
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Photochromic and Fluorescence Chemistry
- Chemistry and Chemical Engineering
Bayer (Germany)
2024-2025
Freie Universität Berlin
2017-2019
Nucleophilicity and electrophilicity are important properties for evaluating the reactivity selectivity of chemical reactions. It allows ranking nucleophiles electrophiles on scales, enabling a better understanding prediction reaction outcomes. Building upon our recent work (N. Ree, A. H. Göller J. Jensen, Automated quantum chemistry estimating nucleophilicity with applications to retrosynthesis covalent inhibitors, Digit. Discov., 2024, 3, 347-354), we introduce an atom-based machine...
A rapid screening method based on traveling-wave ion-mobility spectrometry (TWIMS) combined with tandem mass provides insight into the topology of interlocked and knotted molecules, even when they exist in complex mixtures, such as interconverting dynamic combinatorial libraries. TWIMS characterization structure-indicative fragments generated by collision-induced dissociation (CID) together a floppiness parameter defined parent- fragment-ion arrival times provide straightforward...
London dispersion forces are the weakest interactions between molecules. Because of this, their influence on chemical processes is often low, but can definitely not be ignored, and even becomes important in cases molecules with large contact surfaces. Hierarchically assembled dinuclear titanium(IV) helicates represent a rare example which direct observation possible solution presence strong cohesive solvent effects. Hereby, do unlimitedly support formation dimeric complexes. Although they...
The self-inclusion of a tetrathiafulvalene-containing lasso-type pseudo[1]rotaxane can be switched as demonstrated by electrochemistry and ion mobility mass spectrometry.
Reversible oxidation reactions in electrochemically switchable oligorotaxanes with tetrathiafulvalene (TTF) decorated 24-crown-8 ether wheels generate intramolecular mixed-valence and radical-cation interactions between the wheels. This induces shuttling of a contraction inter-wheel distances. Further generates repulsive forces TTFs maximizes distances instead. These co-conformational changes were not observed for structurally similar controls which acetyl groups along axle prevent...
Abstract A rapid screening method based on traveling‐wave ion‐mobility spectrometry (TWIMS) combined with tandem mass provides insight into the topology of interlocked and knotted molecules, even when they exist in complex mixtures, such as interconverting dynamic combinatorial libraries. TWIMS characterization structure‐indicative fragments generated by collision‐induced dissociation (CID) together a floppiness parameter defined parent‐ fragment‐ion arrival times provide straightforward...
Ion mobility MS and gas phase H/D exchange experiments allow the detection of chiral recognition crown ether/ammonium complexes in phase.
Abstract Reversible oxidation reactions in electrochemically switchable oligorotaxanes with tetrathiafulvalene (TTF) decorated 24‐crown‐8 ether wheels generate intramolecular mixed‐valence and radical‐cation interactions between the wheels. This induces shuttling of a contraction inter‐wheel distances. Further generates repulsive forces TTFs maximizes distances instead. These co‐conformational changes were not observed for structurally similar controls which acetyl groups along axle prevent...
Abstract The photoisomerization of a new 4,4′‐diamidoazobenzene model is investigated with ion mobility mass spectrometry. Taking observations previous studies and control experiments into consideration, mechanism for fast thermal ( Z )→( E ) isomerization azobenzenes during ionization proposed. clearly show that operative when the azo group protonated, while it can be prevented another protonation site remote from offered. Besides this, peak integration ratio in mobilogram shown to closely...
The solubility in a given organic solvent is key parameter the synthesis, analysis and chemical processing of an active pharmaceutical ingredient. In this work, we introduce new tool for recommendation that ranks possible choices requiring only SMILES representation solvents solute involved. We report on three additional innovations: First, differential/relative approach to prediction employed, which modeled using pairs measurements with same but different solvents. show relative framing as...
Reframing organic solubility as ranking leads to robust and generalizable models, opens up new perspectives on this classic problem.
Nucleophilicity and electrophilicity are important properties for evaluating the reactivity selectivity of chemical reactions. It allows ranking nucleophiles electrophiles on scales, enabling a better understanding prediction reaction outcomes. Building upon our recent work (Digit. Discov., 2024, 3, 347-354), we introduce an atom-based machine learning (ML) approach predicting methyl cation affinities (MCAs) anion (MAAs) to estimate nucleophilicity electrophilicity, respectively. The ML...