Ramanspektroskopische Untersuchung der Esterfaltung in Überschallexpansionen, Oder: Wie man bei der Suche nach der Haarnadel im Esterhaufen fünf auf einmal findet
Raman spectroscopic investigaton of the folding of esters in supersonic expansions, Or: While looking for a hairpin in an esterstack, how to find five at once
von Maxim Gawrilow
Datum der mündl. Prüfung:2022-03-22
Erschienen:2022-06-29
Betreuer:Prof. Dr. Martin A. Suhm
Gutachter:Prof. Dr. Martin A. Suhm
Gutachter:Prof. Dr. Jörg Behler
Gutachter:Prof. Dr. Vasily Moshnyaga
Gutachter:Prof. Dr. Ricardo Mata
Gutachter:Prof. Dr. Sven Schneider
Gutachter:Prof. Dr. Burkhard Geil
Dateien
Name:Dissertation.pdf
Size:19.9Mb
Format:PDF
Zusammenfassung
Englisch
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 beyond a critical chain length a hairpin-like conformation dominates due to intramolecular dispersive attraction. This turnover point was determined by combining experimental results with quantum chemical calculations. As part of the analysis, a rigorous characterisation of experimental Raman intensities for the setup was performed. For better comparability between calculated and experimental vibrational spectra a simulation of the rotational broadening was developed.
Keywords: Raman spectroscopy; Esters; Supersonic Expansion; Dispersive interaction; Conformational preference; Quantum chemical calculations