ZB-4. Spectroscopy of Molecular Associates,
Reaction Intermediates and Structural Phase Transitions


Head of the Group: Prof. Zofia Mielke

M.Sc. 1967, Ph.D. 1973, D.Sc. 1986


British Council Fellow at the Salford University.

Postdoctoral Fellow at the University of Virginia, Charlottesville.

Visiting researcher at CENG, CEA, Grenoble.

Visiting professor at the Université Pierre et Marie Curie, Paris

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Research staff:

Prof. Ratajczak Henryk

Prof. Wierzejewska Maria

Dr. Ilczyszyn Marek, D. Sc.

Dr. Ilczyszyn Maria, D. Sc.

Dr. Mucha Ma³gorzata

Dr. Olbert-Majkut Adriana

Dr. Sa³dyka Magdalena 

G¹szowski Dawid, M. Sc.

Grzechnik Katarzyna, M. Sc.

Grzegorzek Joanna, M. Sc.

Haupa Karolina, M. Sc.

Jesariew Dominik, M. Sc.

Krupa Justyna, M. Sc.

Kwiatek Anna, M. Sc.

Pagacz-Kostrzewa Magdalena, M. Sc.

Podruczna Marta, M. Sc.

Selent Marcin, M.Sc.



Research topics

• Application of low temperature infrared matrix isolation spectroscopy in the study of unstable species,
reaction intermediates, mechanisms of photochemical reactions and molecular associates.

• Photochemistry of molecules and complexes in low temperature matrices.

• Infrared and NMR spectroscopy of molecular complexes in pressurized gases, solutions and solid state.

• Proton transfer phenomena as studied by NMR spectroscopy.

• Polarized vibrational spectroscopy of molecular single crystals: Raman tensors, phase transitions.

• The search, synthesis and studies of crystals with nonlinear optical properties.

• Application of quantum chemical methods to the study of the electron structure and properties
of molecules and molecular complexes.



Recent research achievements




Selected papers


1.     Baran J., Ratajczak H.
Polarised IR and Raman spectra of the g-glycine single crystal.
Spectrochim. Acta. Part A, 2005, 61, 1611–1626.

2.     Ilczyszyn M., Godzisz D., Ilczyszyn M.M., Mierzwicki K.
13C chemical shift tensors of hydrogen bonded amino acids: Relations between experimental and calculated results.
Chem. Phys., 2006, 323, 231-242.

3.     Mielke Z., Coussan S., Mierzwicki K., Rubin P., Sa³dyka M.
The complexes between CH3OH and CF4. Infrared matrix isolation and theoretical studies.
J. Phys. Chem. A, 2006, 110, 4712-4718.

4.     Wierzejewska, M.; Olbert-Majkut
Theoretical studies of the reaction channels on the SO2/OH/NO singlet potential energy surface.
J. Phys. Chem. A., 2007, 111, 2398-2406.

5.     Sa³dyka M., Mielke Z.
Keto-iminol tautomerism in acetohydroxamic and formohydroxamic acids. Experimental and theoretical study.
Vib. Spectrosc., 2007, 45, 46-54.

    6.  Mielke Z., Mucha M., Bil A., Golec B., Coussan S., Roubin P. 

        Photo-induced hydrogen exchange reaction between methanol and glyoxal: Formation
   of hydroxyketene.

        CHEMPHYSCHEM, 2008, 9,  1774-1780. 

    7. Olbert-Majkut A., Wierzejewska M.
   Conformational study of eugenol by density functional theory method and matrix-
   isolation spectroscopy.
   J. Phys. Chem. A 2008, 112, 5691-5699.

    8.  Ilczyszyn M., Chwaleba D., Mierzwicki K., Ilczyszyn M.M.
role of hydrogen bond networks In amino-acid systems. (1) The network
    with highly polarizable OHO hydrogen bond in sarcosine-methanesulfonic acid (2:1)
Chem. Phys., 2008, 351, 99-105.

    9.  Latajka Z., Gajewski G., Barnes A.J., Xue D., Ratajczak H.

         Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 and ab initio

        J. Mol. Struct., 2009, 928, 121-124.

    10. Pagacz-Kostrzewa M., Bronisz R., Wierzejewska M.

          Theoretical and matrix isolation FTIR studies of 3-amino-1,2,4-triazole and its

          Chem. Phys. Lett., 2009, 473, 238-246.