Quantum Chemical Analysis of Novel Compounds

As the first-principles methods in quantum chemistry do not make any assumption on how atoms interact in molecules but rely on the quantum mechanical description of electrons and atomic nuclei, any bonding situation can be described and thus new molecules can be predicted. This is particularly interesting when it comes to unusual bonding situations as in group-III carbene analogs, allenophanes, (hetero-)barbaralanes, P₆, WAu₁₂, Schmidbaur's [Au₆C] cluster, molecular tweezers, and an inverse Ca(I) sandwich complex all studied/proposed by us. In collaboration with our experimental colleague Prof. Matthias Westerhausen (Jena), we have explored in great detail the solution structures of heavy Ca-I Grignard compounds.

For a review on heavy Grignard compounds see:

S. Krieck, L. Yu, M. Reiher, M. Westerhausen, external pageSubvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States, Eur. J. Inorg.Chem. 2010, 197-216