Quantum Chemistry Group: Current Fields of Research.

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

Methods:

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:

disaccharides and model systems for these compounds [in cooperation with Dr. Alfred D. French, Southern Regional Research Center, New Orleans, LA (USA)]: sucrose, ,-, ,- and ,-trehalose, cellobiose, -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;
 
modeldi- and -tripeptides [in cooperation with Prof. Lothar Schäfer, University of Arkansas, Fayetteville, AR (USA)];
 
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)];

 
-amino butyric acid (GABA) and -hydroxy butyric acid (GHB) [in cooperation with Prof. Peter Nagy, University of Toledo, Toledo, OH (USA)].
   

Further information:

disaccharide model systems,

model peptides,

auxins.

Quantum Chemistry Group.