Main research topic are quantum chemical calculations
to investigate several classes of polyfunctional molecules.
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Methods:
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ab initio methods, force field methods, density functional theory,
Fourier analysis of potential energy surfaces, semiempirical methods.
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Calculated properties:
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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.
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Systems under scrutiny:
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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:
- Dr. Alfred D. French,
Southern Regional Research Center, New Orleans, LA (USA),
- Prof. Christopher J. Cramer, Supercomputing Institute, University of
Minnesota, MN (USA),
- Gábor I. Csonka, Inorganic Chemistry Department, Budapest University of Technology (Hungary).
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:
- the experimental group of Prof. Grampp.
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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.