- Titel
- Thermodynamic and kinetic investigations of tannins using quantum chemistry
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:105-qucosa2-860258
- Datum der Einreichung
- 10.03.2023
- Datum der Verteidigung
- 09.06.2023
- Abstract (EN)
- The minimum energy paths and transition states for the first two pyrolysis reactions of the tannin building blocks gallic acid and (+)-catechin were calculated by combining density functional theory with the climbing-image nudged elastic band method. For both investigated, the combined pyrolysis reaction was found to be endothermic across the full investigated temperature range and exergonic for temperatures of 1000 K and above when evaluated with the quantum chemical 'gold standard' approach CCSD(T). In the case of gallic acid, the dehydrogenation of pyrogallol was identified as the rate-determining pyrolysis step, whereas the catechol split-off was determined to be the rate-determining step of (+)-catechin pyrolysis. Additionally, simulated Raman spectra were able to explain the presence of subtle shoulder peaks in the spectrum of the binder Carbores®P. Another series of spectra assisted the identification of an ellagic acid pyrolysis product.
- Freie Schlagwörter (DE)
- Dichtefunktionaltheorie, Nudged-Elastic-Band-Methode, kohlenstoffgebundene Filter, Ramanspektroskopie
- Freie Schlagwörter (EN)
- density functional theory, nudged elastic band, carbon-bonded filter, Raman spectroscopy
- Klassifikation (DDC)
- 540
- Normschlagwörter (GND)
- Molekülmodell
- Quantenchemie
- Kohlenhydrate
- Tannine
- Dichtefunktionalformalismus
- Thermodynamik
- GutachterIn
- Prof. Dr. rer. nat. habil. Jens Kortus
- Prof. Dr. rer. nat. habil. Martin Knupfer
- BetreuerIn Hochschule / Universität
- Prof. Dr. rer. nat. habil. Jens Kortus
- Den akademischen Grad verleihende / prüfende Institution
- Technische Universität Bergakademie Freiberg, Freiberg
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:105-qucosa2-860258
- Veröffentlichungsdatum Qucosa
- 12.07.2023
- Dokumenttyp
- Dissertation
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
CC BY 4.0