个人简介

born 1950; Diploma (Chemistry), Aachen/ Germany (J.Fleischhauer) 1980; Dr. rer. nat., Aachen/Germany (J.Fleischhauer) 1984; Postdoc University of Utah, Salt Lake City/USA (J.Michl) 1984-1985; Product Development Manager, AKZO Chemicals, Düren/Germany 1987-1988;Ha- bilitation Aaachen/Germany (J.Fleischhauer) 1998.

研究领域

Organische Chemie

The central part of our research concerns all aspects of the structure of and the bonding in organic molecular crystals. In order to archieve a better understanding of intermolecular interactions in organic solids a heuristic computational scheme has been developed which enables partition of the lattice energy into components such as the electrostatic energy, the dispersion- and induction energy, and the repulsion energy. As opposed to other approaches used in this field, these terms do not contain parameters resulting from a fit of the analytic energy expression to experimentally determinated lattice energies but are calculated directly using quantities such as polariza- bilities, vertical ionization potentials (Koopmans), and atomic charges obtained in a preceeding quantum-chemical calculation for the molecule. While the actual version of the program is based on a semiepircel theory, work is currently being carried out to develop a corresponding ab initio procedure. The structure of a molecule determined by means of X-ray crystallography is frequently used to explain properties of the molecule in solution. Thus, another point of interest is the question, how the environment of a molecule in a crystal lattice influences the molecular structure and how one can predict for example, the conformation of the molecule in solution starting from its solid state structure. Standard strucural parameters derived from a huge number of structure determinations are now available from the literature. However, every compound is an individual and its molecular structure does not necessarily fit average values. Therefore, striking structural features encountered in the X-ray structure deter- minations carried out in the Institute of Organic Chemistry are routinely scrutinized by means of quantum-chemical calculations employing either ab initio or semiempirical methods. In cooperation with Prof. Dr. Fleischhauer we also employ ab initio methods to theoretically predict CD spectra. Other points of interest are conformational studies on flexible medium-sized molecules and the molecular basis of carcinogenicity.

近期论文

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G.Raabe The Use of Quantum Chemical Semiempirical Methods to calculate the Lattice Energy of Organic Molecular Crystals. Part I: The Three Poly- morphs of Glycine. Z. Naturforsch. 60a, 609-615 (2000). G.Raabe, Y.Wang, J.Fleischhauer Calculation of the Proton Affinities of Primary, Secondary, and Tertiary Amines Using Semiempirical and Ab Initio Methods. Z. Naturforsch. 60a, 687-694 (2000). G.Raabe The Use of Quantum Chemical Semiempirical Methods to calculate the Lattice Energy of Organic Molecular Crystals: The Lattice Energy of Borazine and its Packing in the Solid State. Z. Kristallographie, Suppl. 17,183 (2000). D.Enders, P.Teschner, G.Raabe Diastereo- and Enantioselective Synthesis of gamma- and delta-Lactams Bearing a Propionic Acid α -Side-Chain via Michael Addition of N-Diakylamino Lactams to Enoates. Heterocycles 52, 733 (2000). D.Enders, S.F.M黮ler, G.Raabe, J.Runsink Asymmetric Synthesis of α -Substituted β -Amino Sulfones by Aza- Michael Addition to Alkenyl Sulfones and Subsequent a-Alkylation. Eur. J. Org. Chem. 2000, 879-892. D.Enders, J.V醶quez, G.Raabe Formaldehyde SAMP-Hydrazone as a Neutral Formyl Anion Equivalent: Asymmetric Synthesis of Substituted β -Formyl delta-Lactones and Furofuran Lactones. Eur. J. Org. Chem. 2000, 893-901. D.Enders, P.Teschner, G.Raabe Diastereo- and Enantioselective Synthesis of α -(β -Aminoalkyl)- Substituted gamma-Lactams by Michael Addition to Nitroalkenes. Synlett 2000, 637-640. H.-J.Gais, R.Loo, P.Das, G.Raabe Diastereoselective amination of vinylic sulfoximines: application to the asymmetric synthesis of functionalized β -substituted and β ,β -disubstituted β -amino acids, and of γ -amino alcohols. Tetrahedron Lett. 41, 2851-2854 (2000). H.-J.Gais, N.Spalthoff, T.Jagusch, M.Frank, G.Raabe Palladium-catalyzed kinetic resolution of racemic cyclic and acyclic carbonates with sulfur nucleophiles. Tetrahedron Lett. 41, 3809-3812 (2000). D.Enders, C.F.Janeck, G.Raabe Asymmetric β -Aminoethylation of Ketones and Nitriles with Tosylaziridines Employing the SAMP-Hydrazone Method. Eur. J. Org. Chem. 2000, 3337-3345. D.Enders, R.Peters, R.Lochtman, G.Raabe, J.Runsink, J.W.Bats Asymmetric Synthesis of Novel Ferrocenyl Ligands with Planar and Central Chirality and Their Application to Pd-Catalyzed Allylic Substi- tutions. Eur. J. Org. Chem. 2000, 3399-3426. C.Bolm, A.Kasyan, K.Drauz, K.Günther, G.Raabe α -Trialkylsubstituierte α -Aminos鋟ren. Angewandte Chem. 112, 2000, 2374-2376. C.Bolm, N.Meyer, G.Raabe, T.Weyhermüller, E.Bothe Synthesis of an Enantiopure Proline-derived Trioxacyclononane and Structural Characterization of its Manganese Complex. J. Chem. Soc. Chem. Commun. 2000, 2435-2436. H.-J. Gais, R.Hainz, H.Müler, P.R.Bruns, N.Giesen, G.Raabe, J.Runsink, S.Nienstedt, J.Decker, M.Schleusner, J.Hachtel, R.Loo, C.-W.Woo, P.Das N-Methylsulfonimidoyl-Substituted (2-Alkenyl)titanium Complexes: Application to the Synthesis of β - and δ -Sulfonimidoyl-Substituted Chiral Homoallylic Alcohols, X-ray Crystal Structure Analysis, and Fluxional Behaviour. Eur. J. Org. Chem. 2000, 3973-4009.