Von C2 über kinetisch stabilisierte Ditetreline zu Polyguanidinen

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.