Dr. Anne-Marie Kelterer: Current Fields of Research.

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Main research topic are quantum chemical calculations 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), magnetic properties (hyperfine coupling constants, spin densities, g-factors, NMR coupling constants), photochemical properties (absorption and emission spectra, lifetimes), electronic effects.
 
Systems under scrutiny:
 (Structure of cellobiose -> short description) Disaccharides and their model systems: sucrose, α,α-, α,β- and β,β-trehalose, cellobiose, maltose, α-glucosyl-(1,4)-galactopyranose, non glycosidic THP-O-THP dimers, open chain fluorinated disaccharide models; publications to this topic.
in cooperation with:
 
Organic radical ions: p-phenylendiamine radical cations with different substituents (H, Me, Et, n-propyl, n-butyl, i-butyl, pyrrolidine, CN); cyclooctatetraen; semiquinone; lectures and publications of this topic
in cooperation with:
 
 (Carboline results; poster)
 (Excitation of Dicyano-tetramethyl-p-phenylenediamine1)
Photochemical interesting systems: substituted p-phenylendiamine and carbolines; a WTZ-Project (ÖAD) is in planning; publications of this topic.
in cooperation with:



Dr. Anne-Marie Kelterer.
 
Quantum Chemistry Group.

Informations required by Austrian law (Offenlegung gem. §25 MedienG): Dr. Anne-Marie Kelterer, Graz.