rok 2006 - Fakulta chemickej a potravinárskej technológie ...

IV. CURRENT RESEARCH PROJECTS
A. VEGA Project No 1/3572/06 Molecular modelling of the structural fragments containing the
transition element atoms in the crystal structures of metalloproteins (Fedor Valach)
Methods development for the structure solution of fragments involved in the crystal structures of metalloproteins.
Molecular modelling of the structural fragments and quantification of their basicity properties. Structural
correlations determination of hydrogen bonds and their structural interpretation for the crystal structures of
organic, organometallic and coordination compounds. Prediction of valence-bond structure of anionic fragments in
the crystals of proteins. Determination and interpretation of the correlations between the metal-ligand bond
lengths in the structures of metalloproteins. The criteria development for reliability testing of the protein crystal
structures solved from the X-ray and synchrotron diffraction data.
Project duration: from 01.01.2006 to 31.12.2008
B. VEGA Project No 1/3036/06 Research of elektro-optical properties of novel organic
materials as precursors with potential application in electronic and nanotechnology (Vladimír
Lukeš)
Quantum-chemical study (at the ab initio, DFT and semiempirical levels) of the electronic structure and properties
of benzenoid and heterocyclic compounds of furane, thiophene, pyrrole, imidazole and pyrazine derivatives with
potential electro- and photoactive properties will be performed. The basic relations between structure (e.g.
conformations, effective conjugation length, effect of substitutents), microscopic quantities (dipole moments,
polarizabilities, hyperpolarizabilies, HOMO-LUMO separation) and absorption and luminescence spectral
characteristics will be investigated. A selection of new molecules which are perspective candidates for electrooptical
applications and nano-technique will be proposed on the basis of this research.
Project duration: from 01.01.2006 to 31.12.2008
C. VEGA Project No 1/2021/05 Physical properties of conducting polymers, conducting
polymer nanocomposites and new conjugated systems (Pavol Fedorko)
The project deals with two representatives of the conducting polymers, doped polyaniline and doped substituted
polythiophene gels, in which the effect of the structural disorder on the electrical properties is studied. In doped
polyaniline, disorder is created by thermal and irradiation aging of the material and by adding plasticizers. This
also gives information useful from the application point of view. In the frame of this part of the project, the metallic
character of the conductivity of doped polyaniline is investigated more in detail. In substituted polythiophene gels,
the conformational state of the polymer network and thus the degree of the structural disorder is varied by
swelling in solvents and the dependence of the conductivity of the gel on its swelling ratio is studied. Preparation
and properties of conducting polymer nanocomposites as materials enlarging the application potential of the
conducting conjugated systems are also studied, using polypyrrole covered nanoparticles and carbon nanotubes
as conducting fillers. Theoretical modeling and design of new aromatic and heteroaromatic conjugated systems
with properties interesting from the point of view of applications in molecular electronics are also part of the
project.
Project duration: from 01.01.2005 to 31.12.2007
D. VEGA Project No 1/1376/04 Nonlinear optical spectroscopy of molecules and systems with
energy transfer (Tibor Palszegi)
The influence of the intermolecular electronic and vibrational coupling on the energy transfer between the
electronic states of molecules and molecular systems is studied by theoretical methods of nonlinear optical
spectroscopy (photon-echo, pump-probe, time-dependent fluorescence). The nonlinear optical signals are
analysed to get information on the electronic coupling, vibrational coherence and inhomogeneous with of spectral
lines. The 2D signal analysis is applied also for the identification of molecular conformations.
Project duration: from 1.1.2004 to 31.12.2006
E. APVT Project No 20-005004 Study of stabilisers in polymer matrices – relation between
their structure and stabilising effects (Vladimír Lukeš)
Project is oriented on finding suitable (environment-friendly and non-toxic) antioxidants and their concentration
relations which are necessary for effective stabilization of polymers (e.g. polyisoprene, PVC, polyurethane, etc.).
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