Browsing Fakultät für Chemie (inkl. GAUSS) by Advisor & Referee "Suhm, Martin A. Prof. Dr."
Now showing items 1-20 of 27
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Investigation of vibrational dynamics in alcohol-acid complexes and of monohydrates via FTIR and Raman spectroscopy
(2024-08-27)The vibrational dynamics of complexes between carboxylic acids with alcohols is investigated using Raman and FTIR jet spectroscopy combined with quantum chemical calculations. These complexes bind via intermolecular ... -
Schwingungsspektroskopische Untersuchungen der Wasserstoffbrückendynamik in Alkohol-α-Hydroxyester-Komplexen aus topologischer und chiraler Perspektive
(2024-04-26)The success of an organocatalytic reaction in which the bond between substrate and catalyst is non-covalent, e.g. in the form of a hydrogen bond, is determined by the topology of the hydrogen bond in the prereactive complex. ... -
Of Resonances and Radicals – Hydrate Studies for Benchmarking
(2024-02-22)Theory experiment benchmarks are a valuable tool to improve quantum numerical methods. To provide experimental data suitable for benchmarking, this work focuses on the investigation of jet cooled hydrate clusters using ... -
Barriers of Protonation Reactions of Organometallics
(2023-09-20)Protonation reactions are entirely understood for simple organic and inorganic molecules and there are elaborated concepts to describe such acid-base reactions in both the solution and gas phase. For organometallic species, ... -
Vibrational Frequencies of Molecular Systems using High Dimensional Neural Network Potentials
(2023-05-08)Computational Chemistry is an important field in chemistry which looks for solu- tions for several questions such as reaction mechanisms, design of experiments and understanding fundamental properties of molecules. For ... -
Method Development for Benchmarking Key Interactions in Quantum Crystallography
(2023-03-23)The thesis presents different approaches to obtain benchmarkable data from (quantum) crystallographic methods. In a first approach, it tackled structure - fluorescence relationships in anthracene derivates with a focus on ... -
Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition
(2022-12-14)A large variety of different 1-2,-diols are investigated with regards to their monomers, dimers and chirality recognition. Jet-Raman and microwave spectroscopy are used to spectrally characterise the systems. The results ... -
Vibrational dynamics of formic acid and its dimer: FTIR and Raman jet spectroscopy and theory
(2022-12-07)The vibrational spectroscopy of formic acid and its dimer (including deuterated isotopologues) is investigated using Raman and FTIR jet spectroscopy. The vibrational spectroscopic record of monomeric formic acid is reviewed, ... -
Investigation of Intermolecular Ketone-Alcohol Balances via FTIR Spectroscopy
(2022-11-24)Asymmetrically substituted carbonyl groups are predestinated to form two distinguishable hydrogen bridged complexes between the free electron pairs of the carbonyl oxygens and hydrogen bond donors like alcohols. These ... -
Computational Description of Chemical Bond Formation Using Neural-Network Potentials: H-Atom Scattering from Graphene
(2022-08-01)When a hydrogen or a deuterium atom is interacting with a graphene surface during scattering events, its energy loss determines if the projectile will be adsorbed or scattered. The energy loss highly depends on the initial ... -
Ramanspektroskopische Untersuchung der Esterfaltung in Überschallexpansionen, Oder: Wie man bei der Suche nach der Haarnadel im Esterhaufen fünf auf einmal findet
(2022-06-29)The conformational preference of linear alkyl chains with an ester group in the center was investigated using Raman spectroscopy in supersonic expansions. Like alkanes, short esters prefer a stretched conformation, but ... -
Surface scattering dynamics of graphene and graphite
(2022-04-26)Since its first successful preparation in 2004, graphene has been extensively studied because of its outstanding mechanical, thermal and electronic properties. Graphene is an especially interesting material because of its ... -
Schwingungsspektroskopische Untersuchung der Aggregation und Isomerisierung von Modellpeptiden in der Jet-Expansion am Beispiel kleiner sekundärer Amide
(2021-08-06)Small secondary amides serve as simple and yet realistic model systems for hydrogen bonds in peptides and the rotational isomerization about the actual peptide bond. The preferred structures of small amide clusters (e. ... -
Vibrational Energy Transfer Between CO Molecules on a NaCl(100) Surface Studied by Infrared Fluorescence Spectroscopy
(2021-04-19)The breaking of chemical bonds in surface reactions is inherently connected to highly excited molecular vibrations. Therefore, understanding the vibrational energy transfer dynamics of adsorbed molecules, which effectively ... -
IR-Untersuchung von schwach gebundenen Molekülaggregaten im Überschallstrahl
(2020-11-16)Quantum chemical methods can be benchmarked by investigating cold and isolated molecular clusters in supersonic expansions via FTIR spectroscopy. The long absorption path necessary for sufficient intensity leads to a high ... -
Carboxylic Acids Under Vibrational Scrutiny: Experimental Reference Data to Benchmark Quantum Chemical Calculations
(2020-10-20)Accurate vibrational reference data on carboxylic acids and their small hydrogen bonded clusters are provided in a multi-spectroscopic study to challenge and test the performance of modern quantum chemical calculations. ... -
Schwingungsspektroskopische Untersuchungen zur Chiralitätserkennung und Torsionsdynamik bei Alkoholen
(2020-10-20)In this thesis different implications of molecular chirality are explored by experimental and quantum chemical methods. Discriminating interactions between molecules of different handedness, termed chirality recognition, ... -
Intermolecular energy scales based on aromatic ethers and alcohols
(2019-09-03)The interplay between London dispersion interactions and hydrogen bonding is investigated by the binding preference of molecular scale systems in the gas phase. These molecular complexes consist of small alcohol molecules ... -
Weak Hydrogen Bonds to Molecular Nitrogen and Oxygen as Experimental Benchmarks for Quantum Chemistry
(2019-03-22)Small molecular complexes in the gas phase weakly bound by hydrogen bonds to molecular nitrogen and oxygen are studied by vibrational and rotational spectroscopy. The obtained experimental data are used as benchmarks for ... -
Conformational spectroscopy of flexible chain molecules near the folding limit
(2018-02-22)The highly competitive conformational landscapes of flexible chain molecules are a difficult challenge even for modern quantum chemistry as several delicate effects, partially counterbalancing each other, play an important ...