Fachbereich 12 - Chemie und Pharmazie
Organisch-Chemisches Institut
Dr. Stefan Grimme

Theoretical organic chemistry

Theoretical Organic chemistry: Development of correlated quantum chemical methods for large molecules: density functional theory, multi-reference methods, methods for excited states; theoretical UV- and CD-spectroscopy; spin-orbit-coupling; chirality measures; calculation of optical rotations; application of ab initio methods for transition metal compounds.

Drittmittelgeber:

Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie, BASF.

Veröffentlichungen:

S. Grimme, M. Parac, M. Waletzke, On the importance of third- and fourth-order corrections in multi-reference Møller-Plesset theory, Chem. Phys. Lett. 334, (2001), 99-106.

A. B. J. Parusel, S. Grimme, DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins, and metalloporphyrins, J. Porphyrins Phthalocycanines, 5, (2001), 225-232.

J. Tatchen, M. Waletzke, C. M. Marian, S. Grimme, The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions, Chem. Phys. 264, (2001), 245-254.

S. Grimme, "Calculation of frequency dependent optical rotation using density functional response theory", Chem. Phys. Lett. 339, (2001), 380-388.

E. Haselbach, M. Allan, T. Bally, P. Bednarek, A.-C. Sergenton, A. de Meijere, S. Kozhushkov, M. Piacenza, S. Grimme, Spiro[4.4]nontetraene and its Positive and Negative Radical Ions: Molectronic Structure Investigations, Helv. Chim. Acta 84, (2001), 1670-1693.

C. Bulliard, M. Allan, S Grimme, Electron energy loss and dissociative electron attachment spectroscopy of methyl vinyl ether and related compounds, Int. J. M. Spec., 205, (2001), 43-55.

F. Vögtle, A. Hünten, E. Vogel, S. Buschbeck, O. Safarowsky, J. Recker, A,-H. Parham, M. Knott, W. M. Müller, U. Müller, Y. Okamoto, T. Kubota, W. Lindner, E. Francotte, S. Grimme, Neue molekulare Knoten mit Amidstruktur: vollständige Enantiomerentrennung, chiroptische Eigenschaften, absolute Konfiguration, Angew. Chem. 113, (2001), 2534.

C. S. Garoufalis, A. D. Zdetsis, S. Grimme, High level ab initio calculations of the optical gap of small silicon quantum dots, Phys. Rev. Lett. 87, (2001), 276402-1.

F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, and P. Zimmermann, Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer, J. Phys. Chem. A, 105, (2001), 2911-2924.

F. Vögtle, A. Hünten, E. Vogel, S. Grimme, Novel amide-based molecular knots: Complete enantiomeric separation, chiroptical properties and absolute configuration, Angew. Chem. Int. Ed., (2001), 2468.

S. Grimme, C. Mück-Lichtenfeld, Structural isomers of C20 revisited: the cage and bowl are almost isoenergetic, Chem. Phys. Chem. 2, (2002), 207-209.

C. Schultz-Fademrecht, M. A. Tius, S. Grimme, B. Wibbeling, D. Hoppe, Synthese enantiomerenangereicherter hochsubstituierter 5-Alkyliden-2-cyclopentenone aus chiralen Allenylcarbamaten. Gleichzeitige Erzeugung chiraler Lithiumallenolate und Aktivierung einer Allylposition für die konrotatorische 4p-Elektrocyclisierung, Angew. Chem. (2002), 115, 1610-1612; Angew. Chem. Int. Ed. Engl. (2002), 41, 1532-1535.

S. Grimme, M. Parac, Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules, J. Phys. Chem. A 106, (2002), 6844-6850.

S. Grimme, F. Furche, R. Ahlrichs, An improved method for density functional calculations of the frequency-dependent optical rotation, Chem. Phys. Lett. 361, (2002), 321-328.

S. Grimme, M. Parac, Substantial errors from Time-dependent density functional theory for the calculation of excited states of large p-systems, (2002).

S. Grimme, A. Bahlmann, G. Haufe, Ab initio calculations for the optical rotations of conformationally flexible molecules: a case study on six-, seven- and eight-membered fluorinated cycloalkanol esters, Chirality, 14, (2002), 793-797.

R. E. Bulo, A. W. Ehlers, S. Grimme, K. Lammertsma, Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not?, J. Am. Chem. Soc. 124, (2002), 13903-13910.

D. Vagedes, G. Kehr, D. König, K. Wedeking, R. Fröhlich, G. Erker, C. Mück-Lichtenfeld, S. Grimme, Formation of isomeric BAr3 adducts of 2-lithio-N-methylimidazole, Eur. J. Inorg. Chem., (2002), 2015-2021.

Dissertationen:

M. Waletzke, "Implementation und Anwendung von Multireferenz-DFT und ab initio Methoden für große Moleküle", 2001.