Forschungsbericht 1995-96
	Organisch-Chemisches Institut Corrensstraße 40 D-48149 Münster Tel.: (0251) 83 - 3 32 10 Fax: (0251) 83 - 3 97 72

Forschungsschwerpunkte 1995 - 1996 Fachbereich 17 - Chemie The Organisch-Chemisches Institut Research group Prof. Dr. M. Klessinger

Research group Prof. Dr. M. Klessinger

KLESSINGER, Martin, b. 1934; Dr. rer. nat. 1961 (Univ. Göttingen, W. Lüttke); Postdoctoral Research 1961-1963 (Univ. of Keele, UK, R. McWeeny); Habilitation 1968 (Univ. Göttingen); Universitätsprofessor 1970 (Univ. Freiburg); Universitätsprofessor 1971 (Univ. Münster); visiting Professor 1981 (Univ. of Utah, Salt Lake City). THEORETICAL ORGANIC CHEMISTRY, QUANTUM CHEMICAL CALCULATIONS: Potential energy surfaces for ground and excited states; Mechanisms of Photochemical Reactions; Properties of molecules in excited states; Vibronic coupling; Vibrational fine structure of absorption and emission spectra; Quantum chemical methods for estimating photophysical data; Solvent effects on ground and excited states; Free-radical reactions; substituent effects on reaction mechanisms; Structural dependence of NMR coupling constants. Tel.: 0251 - 83 332 41; FAX 0251 - 83 397 72; e-mail klessim@uni-muenster.de

Publications:

Eckert-Maksic, M., M. Klessinger, Z.B. Maksic: "Theoretical calculations of proton affinities in phenol", Chem. Phys. Lett. 1995, 232, 472-478.

Klessinger, M.: "Conical Intersections and the Mechanism of Singlet Photoreactions", Angew. Chem. 1995 34, 2003-2005; Angew. Chem. Int. Ed. Engl. 1995, 34, 549-551.

Maksic, Z.B., D. Kovacek, M. Eckert-Maksic, M. Böckmann, M. Klessinger: "Linear vs. Angular Phenylenes: An Interplay of Aromaticity, Antiaromaticity, and Baeyer Strain in Fused Molecular Systems", J. Phys. Chem. 1995, 99, 6410-6416.

Eckert-Maksic, M., M. Klessinger, Z.B. Maksic: "Additivity of Proton Affinities: Theoretical Studies of Fluorine- and Methyl-Substituted Benzenes", J. Phys. Org. Chem. 1995, 8, 435-441.

Dreyer, J., M. Klessinger: "The Photochemical Formation of Fulvene from Benzene via Prefulvene - A Theoretical Study", Chem. Eur. J. 1996, 3, 181-187.

Eckert-Maksic, M., M. Klessinger, D. Kovacek, Z.B. Maksic: "Model Calculations on the Electrophilic Reactivity of Fused Aromatics. The Influence of the OH Substituent", J. Phys. Org. Chem. 1996, 9, 269-278.

Hillebrand, C., M. Klessinger, M. Eckert-Maksic, Z.B. Maksic: "Theoretical Model Calculations of the Proton Affinities of Aminoalkanes, Aniline and Pyridine", J. Phys. Chem. 1996, 100, 9698-9702.

Böckmann, M., M. Klessinger, M.C. Zerner: "Spin-Orbit Coupling in Organic Molecules: A Semiempirical Configuration Interaction Approach Toward Triplet State Reactivity", J. Phys. Chem. 1996, 100, 10570-10579.

Eckert-Maksic, M., M. Klessinger, Z.B. Maksic: "Theoretical Study of the Additivity of Proton Affinities in Aromatics: Polysubstituted Benzenes", Chem. Eur. J. 1996, 2, 155-161.

--: "Additivity of the proton affinity of polysubstituted benzenes: the ipso position", Chem. Phys. Letters 1996, 260, 572-576.

Böckmann, M., M. Klessinger: "Modellrechnungen zur Stereoselektivität der Triplett-Photoreaktion von 1,2-Dimethyltrimethylen", Angew. Chem. 1996, 108, 2681-2685; Angew. Chem. Int. Ed. Engl. 1996, 35, 2502-2504.

Dissertations:

Gunnar Abelmann: "Quantenchemische Untersuchungen zur photochromen Reaktion 1,1-Dicyan-1,8a-dihydroazulen <=> 8-(2,2-Dicyanvinyl)heptafulven".

Marcus Böckmann: "Die theoretische Behandlung von Spin-Bahn-Kopplungseffekten in Triplett-Photoreaktionen".

Jens Dreyer: "Theoretische Untersuchungen zur photochemischen Reaktivität von Benzol und seinen Isomeren".

Johannes Link: "Quantenchemische Untersuchungen von angeregten Zuständen gespannter Kleinring-Systeme".

(Funding: Deutsche Forschungsgemeinschaft, Stiftung Volkswagenwerk, Fonds der Chemischen Industrie)