Theoretical organic chemistry, quantum chemical calculations

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.

Drittmittelgeber:

Deutsche Forschungsgemeinschaft, Stiftung Volkswagenwerk, Fonds der Chemischen Industrie

Veröffentlichungen:

M. Eckert-Maksic, M. Klessinger, I. Antol, Z.B. Maksic: "Additivity of Proton Affinities in Disubstituted Naphthalenes", J. Phys. Org. Chem. 1997, 10, 415-419.

M. Klessinger: "Theoretical models for the selectivity of organic singlet and triplet photoreactions", Pure & Appl. Chem. 1997, 4, 773-778.

R. Berger, M. Klessinger: "Algorithms for Exact Counting of Energy Levels of Spectroscopic Transitions at Different Temperatures", J. Comp. Chem. 1997, 18, 1312-1319.

M. Klessinger: "Triplet Photoreactions; Structural Dependence of Spin-Orbit Coupling and Intersystem Crossing in Organic Biradicals", Theoretical and Computational Chem. 1998, 5, 581 - 610.

C. Wittekindt, M. Klessinger: "Intramolecular Photocycloaddition of Nonconjugated Dienes", J. Inf. Recording,1998, 24, 229 - 233.

L. Freund, M. Klessinger: "Photochemical Reaction Pathways of Ethylene", International Journal of Quantum Chemistry,1998, 70, 1023 - 1028.

H.-M. Steuhl, M. Klessinger: "Excited States of Cyclic-Conjugated Anion: A Theoretical Study of the Photodecarboxylation of Cycloheptatriene and Cyclopentadiene Carboxylate Anions", J. Chem. Soc., 1998, 2, 2035 - 2038.

R. Berger, C. Fischer, M. Klessinger: "Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrazine", J. Phys. Chem. A, 1998, 102, No. 36, 7157 - 7167.

Dissertationen 1997/1998:

R. Berger: "Theoretische Untersuchung zur Temperaturabhängigkeit der Schwingungsfeinstruktur".

H.-M. Steuhl: "Theoretische Untersuchung von Singulett-Photoreaktionen: CH-Acidität von Suberenen und [1,7]H-Verschiebung des Cycloheptatriens".

R. Izzo: "Optimierung konischer Durchdringungen im Rahmen der semiempirischen MNDOC-CI-Methode mit analytischen Gradienten".