Reaktive organische und anorganische Systeme mit Gruppe 14 Elementen: eine computerchemische Analyse

The investigation of Si4R6 and Ge4R6 isomers is performed with B3LYP/6-31G(d). The results show a great influence of the substituent R on the relative energies of these isomers. The addition of germylenes to diacetylenes can result in two products. Depending on the substituents at the carbene analogon the addition gives either bisgermirenes or bisgermaethenes. An investigation with B3LYP/6-31+G(d)//B3LYP/6-31G(d) shows that bisgermaethens are energetically favoured over the corresponding bisgermirenes only with the substituent 2-tert-Butylphenyl. Perturbation theory (MP2) is required to reproduce the geometrical features of cyclotriplumbanes Pb3R6 and shows good results for their chemical properties. Noticeable is the different hybridisation of the lead atoms with different substituents R. Calculations with B3LYP/6-31G(d) in a solvent field are necessary to investigate the addition of dimethylamines to heterocumulenes. Furthermore, for the prediction of 13C-NMR spectra of iminopropadienones B3LYP/6-31+(d,p)//MP2/6-31G(d) turns out to be the best level of theory for this purpose.

Level thesis:degree_level

thesis.doctoral

Grantor dc:publisher

Universität Oldenburg

Year

2006

Author dc:creator

• Bruhn, Torsten

• [Keine Schlagwörter von Autor/in vergeben.]

Repository record source_url

http://oops.uni-oldenburg.de/62

OAI identifier oai:identifier

oai:oops.uni-oldenburg.de:62