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

Prof. Dr. Stefan Grimme Theoretical organic chemistry   Theoretical organic chemistry: Development of correlated quantum chemical methods for large molecules: density functional theory, multi-reference methods, quantum Monte Carlo methods for electronic structure theory, methods for excited states; theoretical UV- and CD-spectroscopy; vibronic-coupling; chirality measures; calculation of optical rotations; application of ab initio methods for transition metal compounds; weak (van der Waals) interactions Funding: Deutsche Forschungsgemeinschaft, BASF Publications: J. Tatchen, M. Kleinschmidt, C. M. Marian, M. Parac, S. Grimme, Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide, Z. Phys. Chem., (2003), 205-230. C. Neiss, P. Saalfrank, M. Parac, S. Grimme, Quantum chemical calculation of excited states of flavin-related molecules, J. Phys. Chem. A, 107, (2003), 140-147. C. Ernst, M. Piacenza, S. Grimme, W. Klaffke, Epoxidation of C-branched glycals: unexpected stereochemical results and their theoretical rational, Carbohydr. Res., 338, (2003 ), 231-236. O. Sieck, S. Schaller, S. Grimme, J. Liebscher, Efficient asymmetric synthesis of Reissert compounds, Synlett, 3, (2003), 337-340. S. Grimme, M. Parac, Substantial errors from time-dependent density functional theory for the calculation of excited states of large p-systems, Chem. Phys. Chem. 4, (2003), 292-295. C. Diedrich, S. Grimme, Systematic investigation of modern quantum chemical methods to predict electronic circular dichroism spectra, J. Phys. Chem. A,107, (2003), 2524-2539. 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. M. Tamm, B. Dreßel, T. Lügger, R. Fröhlich, S. Grimme, Chelate complexes of functionalized cycloheptatrienyl ligands: molybdenum complexes with linked cycloheptatrienyl-phosphane ligands and their use in catalytic carbon - carbon bond formation, Eur. J. Inorg. Chem., (2003), 1088-1098. S. Grimme, Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and anti-parallel-spin pair correlation energies, J. Chem. Phys., 118, (2003), 9095-9102. D. Vagedes, G. Erker, 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. 58b, (2003), 305-310. P. Liptau, T. Seki, G. Kehr, A. Abele, R. Fröhlich, G. Erker, S. Grimme, Formation of a chelate bis(phosphino)-[3]ferrocenophane ligand and its use in palladium catalyzed alternating CO/ethene copolymerization, Organometallics 22, (2003), 2226-2232. M. Parac, S. Grimme, A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons, Chem. Phys. 292, (2003), 11-21. 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. 42, (2003), 3687-3690. Angew. Chem. 115, (2003), 3815-3818. B. Fraser-Raid, S. Grimme, M. Piacenza, M. Mach, U. Schlueter, Orthoesters versus 2-O-acyl glycosides as glycosyl donors: theoretical and experimental studies, Chem. Eur. J. 9, (2003), 4687-4692. S. Grimme, Improved third-order Møller-Plesset perturbation theory, J. Comput. Chem. 24, (2003), 1529-1537. S. Grimme, M. Piacenza, A systematic quantum chemical study of DNA-base tautomers, J. Comput. Chem. 25, (2004), 83-99. P. Liptau, M. Neumann, G. Erker, G. Kehr, R. Fröhlich, S. Grimme, Responsive iron neighboring group participation in amino-substituent-stabilized [3]ferrocenophane a-carbenium ions: a combined theoretical and experimental study, Organometallics 23, (2004), 21-25. M. Tamm, T. Bannenberg, R. Fröhlich, S. Grimme, M. Gerenkamp, Mono- and dinuclear molybdenum complexes with sterically demanding cycloheptatrienyl ligands, J. Chem. Soc. Dalton Trans., (2004), 482-491. M. Dierksen, S. Grimme, Density functional calculations of the vibronic structure of electronic absorption spectra, J. Chem. Phys. 120, (2004), 3544-3554. Y. Wang, S. Grimme, H. Zipse, Charge separation and charge distribution in re-arrangement reactions of ß-(phosphatoxy)alkyl radicals, J. Phys. Chem. A 108, (2004), 2324-2331. 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. I. Hyla-Kryspin, G. Haufe, S. Grimme, Weak hydrogen bridges: a systematic theoretical study on the nature und strength of C-HúúúF-C interactions, Chem. Eur. J. 10, (2004), 3411-3422. S. Grimme, On the importance of electron correlation effects for the ππ-interactions in cyclophanes, Chem. Eur. J. 10, (2004), 3423-3429. S. Grimme, M. Gerenkamp, Spin-component scaled second-order Møller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies, Chem. Phys. Lett. 392, (2004), 229-235. S. Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections, J. Comput. Chem. 25, (2004), 1463-1473. S. Grimme, Calculation of the electronic spectra of large molecules, Reviews in Computational Chemistry, Vol. 20, (2004), 153-218. T. Glaser, M. Heidemeier, S. Grimme, E. Bill, Target ferromagnetic coupling in a trinuclear copper(II) complex: analysis of the St=3/2 spin ground state, Inorg. Chem. 43, (2004), 5192-5194. S. Grimme, E. Izgorodina, Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods, Chem. Phys. 305, (2004), 223-230. I. Hyla-Kryspin, S. Grimme, Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods, Organometallics 23, (2004), 5581-5592. M. Dierksen, S. Grimme, The vibronic structure of electronic absorption spectra of large molecules: a time-dependent density functional study on the influence of "exact" Hartree-Fock exchange, J. Phys. Chem. A. 108, (2004), 10225-10237. M. Braun, A. Hohmann, J. Rahematpura, C. Bühne, S. Grimme, Synthesis and determination of the absolute configuration of fugomycin and desoxyfugomycin: CD spectroscopy and fungicidal activity of butenolides, Chem. Eur. J. 10, (2004), 4584-4593. A. Bahlmann, S. Grimme, Electronic circular dichroism of cyclophanes In Modern Cyclophane Chemistry, (edited by R. Gleiter, H. Hopf), Wiley-VCH, (2004), 311-336. G. Erker, S. Venne-Dunker, G. Kehr, N. Kleigrewe, R. Fröhlich, C. Mück-Lichtenfeld, S. Grimme, Evidence for a carbon-carbon coupling reaction to proceed through a planar-tetracoordinate carbon intermediate, Organometallics 23, (2004), 4391-4395. C. Diedrich, S. Causemann, S. Grimme, Density functional calculations of the frequency-dependent optical rotation: comparison of theory and experiment for the gas phase, J. Comput. Meth. Science and Engineering 4, (2004), 293-300. C. Diedrich, A. Lüchow, S. Grimme, Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls, J. Chem. Phys. 122, (2005) 021101-1-021101-4. M. Merkel, N. Möller, M. Piacenza, S. Grimme, A. Romple, B. Krebs, Less symmetrical dicopper(II) complexes as catechol oxidase models - an adjacent thioether group increases catecholase activity, Chem. Eur. J. 11, (2005), 1201-1209. I. Hyla-Kryspin, S. Grimme, H. H. Büker, N. M. M. Nibbering, F. Cottet, M. Schlosser, The gas phase acidity of oligofluorobenzenes and oligochlorobenzenes: about the additivity or non-additivity of substituent effects, Chem. Eur. J. 11, (2005), 1251-1256. C. Siering, S. Grimme, S. R. Waldvogel, Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced cd, Chem. Eur. J. 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 21, (2005), 1364-1370. Dissertationen: Maja Parac, Quantum-chemical calculations of electronic excited states of large molecules, Münster 2003. Manuel Piacenza, Quantenchemische Untersuchungen von bioorganischen und metallorganischen Systemen, Münster 2003. Ekaterina Izgorodina, Development, implementation and application of new ab initio methods for studying large molecules, Münster 2004.