Browsing Fakultät für Chemie (inkl. GAUSS) by Referee "Suhm, Martin A. Prof. Dr."
Now showing items 1-20 of 29
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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, ... -
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. ... -
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 ... -
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 ... -
Diagonal and Off-Diagonal Anharmonicity in Hydrogen-Bonded Systems
(2016-05-11)The stretching wavenumber of a functional group exhibits a characteristic shift towards lower energies when serving as a hydrogen bond donor. This well-known effect constitutes an important tool for the study of such ... -
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 ... -
Größenselektive Untersuchungen zur Kristallisation und Struktur von Wasserclustern
(2015-05-19)Vibrational spectra of neutral Na(H2O)n clusters in the OH stretching region (2800 – 3800 cm-1) were measured size selectively up to n=575±25. The IR action spectra were obtained by exploiting the increase to the photoionization ... -
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 ... -
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 ... -
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 ... -
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 ... -
Mechanistic Studies of Hydrogen Recombination and Water Formation on Palladium Surfaces
(2024-12-19)In heterogeneous catalysis, one of the major challenges is to determine which microscopic processes are of importance for the reaction to occur with desired activity and selectivity. Efforts towards a fundamental understanding ... -
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 ... -
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 ... -
Raman-Spektroskopie kleiner Moleküle und Molekülaggregate im Überschallstrahl nach thermischer Anregung
(2015-07-06)Small molecules and clusters have been characterized by spontaneous Raman scattering in a supersonic expansion. It is shown how vibrational and rotational temperatures in the jet can be determined using the Stokes/anti-Stokes ... -
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 ... -
Schwingungsdynamik in O−H···O-verbrückten Aggregaten: FTIR-Spektroskopie vom Nah- bis zum Ferninfraroten
(2015-10-13)This work focuses on the vibrational dynamics of molecular clusters featuring intermolecular O–H···O hydrogen bonds. For this purpose the clusters are generated in supersonic jet expansions and probed via FTIR spectroscopy ... -
Schwingungsspektroskopie nah- und überkritischer Lösungsmittel
(2013-07-29)Expansions of compressed fluids find wide application. Here, they are characterized via vibrational spectroscopy. The focus is on the phase state of particles emerging from flash atomization of compressed liquids. As a ... -
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. ... -
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. ...