Publikationsserver
Von C2 über kinetisch stabilisierte Ditetreline zu Polyguanidinen
In der vorliegenden Arbeit kamen verschiedene quantenchemische Methoden zur Analyse von Bindungssituationen und Reaktionen zur Anwendung. Für kleine Moleküle wie C2 und Ethin wurden neuste hochgenaue ab-initio Methoden verwendet. Dadurch ist es möglich, verlässliche Aussagen über Abstände und Ene...
| 1. Verfasser: | |
|---|---|
| Beteiligte: | |
| Format: | Dissertation |
| Sprache: | Deutsch |
| Veröffentlicht: |
Philipps-Universität Marburg
2015
|
| Schlagworte: | |
| Online Zugang: | PDF-Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
In this dissertation several quantum mechanical methods for the analysis of bonding situations and reactions were used. For small molecules like C2 and acetylene state of the art quantum chemical ab-initio methods were applied. With that it is possible to gain reliable results for distances and energies and to understand the bonding situation in C2. For the ditetrelynes and polyguanidines density functional theory was used. Depending on the application GGA- or meta-GGA functionals were applied. For the investigation of the ditetrelynes EDA-NOCV was used to shed light on the influences of ligands and group-14 atom on the bonding situation. These results may help to synthesize ditetrelynes with specific properties and reactivity. Quantum chemical studies of polyguanidines show good agreement with experiment and can be a starting point for further developments on the fields of polyguanidines with cyclic repeating units.