Blättern Fakultät für Chemie (inkl. GAUSS) nach "Suhm, Martin A. Prof. Dr." Betreuer
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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. ... -
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 ... -
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 ... -
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 ... -
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 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, ... -
Strukturdynamik wasserhaltiger Aggregate in Überschallexpansionen
(2014-07-08)Isolated molecular clusters can be investigated by Fourier transform infrared spectroscopy of supersonic expansions. It is shown how multi slit nozzles of different geometries can be used both for the elucidation of the ... -
Untersuchungen zum Einfluss von London-Dispersionswechselwirkungen auf die Molekülaggregation
(2015-06-24)The energetics and dynamics of intermolecular interactions are at the core of fundamental research in physical chemistry. Noncovalent intermolecular interactions are studied on all scales of molecular size, ranging from ... -
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, ... -
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 ...