Theoretical Research

All our experimental research fields are accompanied by high-level ab initio- and DFT-calculations, especially

• theoretical investigation of complete biomimetic and related catalytic cycles

• calculation of reaction pathways, e. g. from α-halogenoalkyl-pyridinium salts via bis-thia- diazolo-triazinium cations to guanidines and to bis-triazolo-triazium cations [S_N(ANRORC) mechanisms] under inclusion of thermochemical corrections and solvent effects

• calculation of ¹³C-NMR spectra

• application of a novel quantitative reactivity model for nucleophilic cations such as [LnZn-XH]⁺ (X = O, S)

• CO₂ fixation and activation by Li⁺- and Zn⁺-complexes

• quantitative determination of structure-energy-relationships responsible for stereoelectronic effects

Our computational works are mainly performed using Gaussian 03^TM and MolPro2002.6.

Currently, we have access to the following computer systems:

• Cluster of 1x HP rx2600 (1 CPU Itanium2^TM) and 4x HP rx5670 (4 CPU Itanium2^TM each)
• HP Superdome^TM (64 CPU HP PA-RISC, 128 GB RAM)
• HP RP 7410^TM (8 CPU HP PA-RISC, 32GB RAM)
• 2x HP RP 5470^TM (4 CPU HP PA-RISC, 16GB RAM)