Quantum Chemical Calculations of Transition Metal Complexes

Transition metal complexes show a wide variety of chemical reactions. To gain insight into the bonding situation of these complexes and the transition states involved in these reactions is not only crucial for understanding the underlying principles, but even more for finding new reaction pathways or optimising reaction conditions in chemical industry. Where experiments fail to obtain the needful results, modern quantum chemical approaches can be utilised to investigate chemical systems and predict their properties. This is achallenging task for computational chemists and the necessary calculations, particularly at high levels of theory, are demanding in computational resources. Such calculations have been carried out in order to predict geometries, bond energies, and Lewis basicity of various transition metal complexes. The following chapters give an overview about the research of our group using computational resources of the HLR Stuttgart.