Quantum Chemistry Group: Current Fields of Research.

    deutsche Version.

Main research topic are quantum chemical calculations, which are employed to investigate several classes of polyfunctional molecules.

ab initio methods, force field methods, density functional theory, Fourier analysis of potential energy surfaces, semiempirical methods.
Calculated properties:
potential energy surfaces (geometry of stationary points, energies, potential barriers, reaction paths), EPR and NMR properties (hyperfine coupling constants, g-tensors, NMR shifts, NMR coupling constants), photophysical properties (absorption and emission spectra, lifetimes), electronic effects.
Systems under scrutiny:
 (structure of sucrose -> Further information) disaccharides and model systems for these compounds [in cooperation with Dr. Alfred D. French, Southern Regional Research Center, New Orleans, LA (USA)]: sucrose, alpha,alpha-, alpha,beta- and beta,beta-trehalose, cellobiose, alpha-glucosyl-(1,4)-galactopyranose, non-glycosidic THP-O-THP dimers;  
organic radical ions and their EPR and photophysical properties: paraphenylenediamine radical cations with various substituents (H, methyl, ethyl, n-propyl, n-butyl, i-butyl, pyrrolidin), semiquinone radical cations and anions, di-, tri-, tetra-cyano substituted benzenes, methyl radical and substituted radical ions, and cyclooctatetraene anions;
(structure of HCO-Ala-Ala-NH2 -> further information) modeldi- and -tripeptides [in cooperation with Prof. Lothar Schäfer, University of Arkansas, Fayetteville, AR (USA)];
(structure of IAA -> further information) auxins: indole-3-acetic acid (IAA) and its chlorinated and alkylated derivatives [in cooperation with Dr. Sanja Tomic and Dr. Biserka Kojic-Prodic, Institut Rudjer Boskovic, Zagreb (Croatia)];

(GABA.2water) gamma-amino butyric acid (GABA) and gamma-hydroxy butyric acid (GHB) [in cooperation with Prof. Peter Nagy, University of Toledo, Toledo, OH (USA)].
Further information:
disaccharide model systems,
model peptides,

Quantum Chemistry Group.

Informations required by Austrian law (Offenlegung gem. §25 MedienG): Dr. Michael Ramek, Graz