Organisch-Chemisches Institut	Tel. (0251) 83-33210 Fax: (0251) 83-39772 e-mail: orgchem@uni-muenster.de www: uni-muenster.de/Chemie.oc/
Corrensstrasse 40 48149 Münster Geschäftsführender Direktor: Prof. Dr. Stefan Grimme
Forschungsschwerpunkte 2003 - 2004    zurück    weiter

The computational chemistry and computer section   The computational chemistry and computer section is part of the group of Prof. Stefan Grimme. One central task is to integrate theoretical chemistry and modern computer technology into the research activities of the institute and to promote the use of scientific and technical software. The services include scientific advisory support for Ph.D. and diploma students in the institute who want to augment their research with theoretical studies using molecular mechanics, semiempirical or ab initio methods. Apart from a number of Linux PCs which are used for quantum chemical calculations, there are also high performance systems in operation: two cluster systems of 36 and 64 Linux PCs ('LYRA' and 'HYDRA'), used by the group of Prof. Grimme. These systems, which were entirely self-made from stand-alone computers are continuosly upgraded and extended. High level theoretical chemistry programs can be run in parallel, making use of several processors and distributed memory in calculations. one parallel Linux cluster of the Sonderforschungsbereich 424 ('NITROGEN') consisting of 12 dual Intel Xeon processors and a Gigabit ethernet inter connection. Ten Windows-PCs are available for students in the "CIP-Pool" of the organic chemistry institute. These and many computers in the institute are integrated into the Windows 2000 domain "NWZNET" which is jointly run by the departments of natural sciences (biology, chemistry, and physics) and provides basic computer resources as well as standard and scientific software for all users. Publications: C. Mück-Lichtenfeld, Computational Molecular Spectroscopy (Book Review), Angew. Chem. 2003, 115, 21-22. Angew. Chem. Int. Ed. Engl. 2003, 42, 21-22. D. Vagedes, G. Erker, G.Kehr, K. Bergander, O. Kataeva, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation, J. Chem. Soc., Dalton Trans. 2003, 1337-1344. D. Vagedes, G. Kehr, R. Fröhlich, S. Grimme, C. Mück-Lichtenfeld, Formation of a Doubly C,N-Bridged Six-Membered Metallacyclic Bis[(2-imidazolyl)zirconocene] Dication, Z. Naturforsch. B 2003, 58, 305-310. A. Gansäuer, B. Rinker, M. Pierobon, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A Radical Tandem Reaction with Homolytic Cleavage of a Ti-O Bond, Angew. Chem., Int. Ed. Engl. 2003, 42, 3687-3690. A. Gansäuer, B. Rinker, N. Ndene-Schiffer, M. Pierobon, S. Grimme, M. Gerenkamp, C. Mück-Lichtenfeld, A Radical Roundabout for an Unprecedented Tandem Reaction Including a Homolytic Substitution with a Titanium-Oxygen Bond. Eur. J. Org. Chem. 2004, 2337-2351. G. Erker,* S. Venne-Dunker, G. Kehr, N. Kleigrewe, R. Fröhlich, C. Mück-Lichtenfeld, and S. Grimme*, Evidence for a Carbon-Carbon Coupling Reaction To Proceed through a Planar-Tetracoordinate Carbon Intermediate, Organometallics 2004, 23, 4391-4395. B. Zou, K. Dreger, C. Mück-Lichtenfeld, S. Grimme, H. J. Schäfer, H. Fuchs, L. Chi, Simple and Complex Lattices of N-Alkyl Fatty Acid Amides on a Highly Oriented Pyrolytic Graphite Surface, Langmuir 2005, in print.