ZB-9. Structure and Molecular Interactions

 

Head of the Group: Prof. Maria Rospenk

M.Sc. 1969, Ph.D. 1977, D.Sc. 1992, Prof. 2004

 

Research staff

Prof. Filarowski Aleksander

Prof. Majerz Irena

Prof. Pawełka Zbigniew

Dr. Szemik-Hojniak Anna, D. Sc.

Dr. Cieślik-Boczula Katarzyna

Dr. Jezierska-Mazzarello Aneta 

Jański Jerzy 

Kluba Małgorzata, M. Sc.

Krasowska Małgorzata, M. Sc.

Martyniak Agata, M. Sc.

Murawska Agnieszka, M. Sc.

Oberda Krzysztof, M. Sc.

Obrzud Monika, M. Sc.

Szwed Joanna, M. Sc.

Wiśniewski Łukasz, M. Sc.

Żyta Joanna, M. Sc.

 

Prof. Sobczyk Lucjan (emeritus)

Prof. Koll Aleksander (emeritus)

 

 

Research topics

• Molecular interactions, particularly hydrogen bonding and electron donor acceptor interactions.

• Elucidation of the structure and dynamical conformation of organic compounds by combine use of
different physical methods such as dipole moments, IR and UV-vis spectroscopy, average molecular weight,
nonlinear neutron scattering.

• Application of theoretical methods in study of the structure and molecular interactions: molecular mechanics
and molecular dynamics, QSAR, semiempirical, DFT and ab initio quantum methods.

• Solvent influence on the charge distribution and conformation of molecules.

• Theoretical and IR study of non-conventional hydrogen bonds.

• Polarized light (IR) study of liquid crystals.

• Study of molecular and electronic structure of hydrogen bond in1,8-bis(dimethyloamino)-naphtalens in the ground and excited state.

• Experimental and theoretical study of self-organization of lipids and its interaction with the membranes.

 

 

Special equipment

Dipol meters DM01.

• FTIR spectrophotometers (Nicolet Avatar 360, Nexus working within the range 100–12 000 cm-1,
equipped with gas phase cell and cryostat to measure at liquid nitrogen temperature, under influence
of elevated pressure in liquefied noble gases, ATR and polarized light equipment).

• UV–Vis spectrophotometers Cary 100 and Cary 1, with two beam cryostat working down to liquid
nitrogen temperatures, direct titration in spectrophotometers.

• VPO equipment, molecular weight measurements in function of temperature and solvent

• PC cluster of 11 Intel Pentium IV – single processors

 

 

Recent research achievements

Discovering the method of the modification the potential for the proton transfer in Schiff bases, revealing the
photo- and thermo-chromic properties, by steric interactions.

Synthesis and detailed investigations of a wide group sterically enhanced intramolecular hydrogen bonds,
ncluding the shortest known O–H...N hydrogen bonds (2.46 A).

Proposing the resonance model of proton transfer equilibrium and exploring this model in defining the nature
of particular tautomers in numerous systems with proton transfer.

The studies on the mechanism of recognition process in self-assembling of biologically important molecules
containing the 2-amino pyridine moiety with application of theoretical methods and experimental approach
based on simultaneous use of dipole moment, average molecular weight, IR, and UV–VIS spectra, measured i
n function of concentration.

Discovering the liquid crystal self organization in thin cells with KRS-5 windows, allowing the study in polarized light.

Establishing the influence of molecular interactions on dynamics of –CH3 groups with application of the method
of non-elastic neutron scattering.

The photophysics of excited state electron and proton transfer in the model proton sponges and nitro pyridine N-oxides
has been resolved with the use of steady state and time-resolved spectroscopy as well as theoretical quantum mechanical methods.

 

 


 

 


 

Selected papers

1.  Rospenk M., Koll A.
     Self-assembley of 2-aminopyrimidines in nonpolar solvents.

    J. Mol. Struct.,2007, 844-845, 232-241. 

2. Jezierska A., Panek J.J., Koll A.

    Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of

     an intramolecular hydrogen bonded system; Application to a Mannich base in solid state

     and vacuum.

     J.Chem. Phys., 2007, 126, 205101.

3. Jezierska A., Panek J. J.
First-principle molecular dynamics study of selected Schiff and Mannich bases: application of two-dimensional potential of mean force to systems with strong intramolecular hydrogen bonds.
J. Chem. Theory Comput., 2008, 4, 375-384.

4.  Filarowski A., Majerz I.
AIM analysis of intramolecular hydrogen bonding inOhydroxy aryl Schiff bases.
J. Phys. Chem. A., 2008, 110, 3119-3126.

5. Majerz I., Olovsson I.
The shape of the potential energy curves for NHN+ hydrogen bonds and the influence of non-linearity.
Phys. Chem., Chem. Phys., 2008, 10, 3043-3051.
  

6.  Majewska P., Rospenk M., Czarnik-Matusewicz B., Kochel A., Sobczyk L., Dąbrowski R.
Structure and polarized IR spectra of 4-isothiocyanatophenyl 4-heptylbenzoate (7TPB).
Chem. Phys., 2008, 354, 186-195.
 

7.  Cieślik-Boczula K., Czarnik-Matusewicz B., Perevozkina M. G., Filarowski A., Boens N., De Borggraeve W. M., Koll A.
ATR-IR spectroscopic study of the structural changes in the hydrophobic region of ICPAN/DPPC bilayers.
J. Mol. Struct., 2008, 878, 162-168.
 

8.  Majewska P., Rospenk M., Czarnik-Matusewicz B., Sobczyk L.
The role of H-bonded chelate rings in the organization of liquid crystalline 2-hydroxyazobenzenes.
Chem. Phys. Lett., 2009, 473, 75-80.

9. Filarowski A., Koll A., Sobczyk L.
Intramolecular hydrogen bonding in o-hydroxy aryl Schiff bases.
Curr. Org. Chem., 2009, 13, 172-193.
ISSN 1385-2728  

10. Makarewicz A., Szemik-Hojniak A., Van der Zwan G., Deperasinska I.
Excited-state forms of 2-methylamino-6-methyl-4-nitropyridineN-oxide and 2-butylamino-6-methyl-4-nitropyridineNoxide.
J. Phys. Chem. A., 2009, 113, 3438-3446.