ZB-15. Spectroscopy of Molecular Liquids



Head of the Group: Prof. Jerzy P. Hawranek

M.Sc. 1964, Ph.D. 1970, D.Sc. 1976, Prof. 1991


Dean of the Faculty of Chemistry (1999–2005).

Scientific Secretary of the Spectroscopy Committee of the Polish Academy of Sciences (1978–1981).

Member of the Editorial Board of Wiadomości Chemiczne (since 1985).

Member of the Advisory Editorial Board of Spectrochimica Acta A (since 1997).

Member of IUPAC I5 Commision on Molecular Structure and Spectroscopy (1998–2002).

Member of the European Academy of Sciences, Arts and Humanities (since 2001).

IUPAC Fellow (since 2002).


Research staff

Prof. Czarnecki Mirosław

Prof. Czarnik-Matusewicz Bogusława

Dr. Mazurek Sylwester

Dr. Szostak Roman

Dr. Wrzeszcz Władysław

Beć Krzysztof, M. Sc.

Grabska Justyna, M. Sc.

Grotowska Irmina, M. Sc.

Litwińczuk Adriana, M. Sc.

Woźnicki Andrzej, M. Sc.



Research topics

• Thin film spectroscopy and IR dispersion studies of liquids and hydrogen bonded systems in liquid phase.

• IR, NIR and Raman studies of biomolecules in solution and hydrogen-bonded systems in liquid phase.

• Application of chemometric methods (two dimensional correlation analysis and factor analysis) for elucidation
of structure of liquids, liquid crystals and biomolecules in solution.

• Quantitative analysis of drugs by means of FT-Raman spectroscopy.

• Molecular dynamics and picosecond relaxation phenomena in liquids and hydrogen-bonded systems by FT-IR,
FT-NIR and Raman methods.

• Numerical problems of spectroscopy: procedures for two-dimensional correlation analysis, quantitative description
of bandshapes, modelling of relaxation processes, optimization methods in spectroscopy, computational problems of thin film spectroscopy



Recent research achievements

By means of two-dimensional correlation spectroscopy (2DCOS), principal component analysis (PCA) and
multivariate curve resolution (MCR) it was shown, that NIR spectra of water and aqueous solutions of proteins
comprise essential information on the structure of water and protein folding/unfolding phenomenon.



Molar vibrational polarizations for neat liquids and hydrogen bonded systems were determined for the first time.

Evidence was found that in alcohol/water mixtures water-water and alcohol-alcohol interactions dominate.



Selected papers

1.       1.   Wycisk G.C., Hawranek J.P.
Optimization of spectral band envelopes with the use of variable metric methods.
Computers Chem., 1995, 19, 337–342.

2.       Hawranek J.P., Muszyński A.S.
On the determination of optical constants of liquids in the infrared region.
Computers Chem., 1998, 22, 95–100.

3.       Wrzeszcz W., Muszyński A.S., Hawranek J.P.
Analysis of IR thin-fim transmission spectra of liquid tri-n-propylamine.
Computers Chem., 1998, 22, 101–111.

4.       Hawranek J.P., Sobczyk L.
Zjawiska relaksacji molekularnej (Molecular Relaxation Phenomena) (eds). Jerzy P. Hawranek and Lucjan Sobczyk.
Wyd. Uniwersytetu Wrocławskiego, Wrocław 1999, 1–368.

5.       Czarnecki M.A.
Two-dimensional correlation spectros­copy: effect of reference spectrum on noise-free and noisy spectra.
Appl. Spectrosc., 2003, 57, 991–995.

6.       Czarnecki M.A., Wojtków D.
Two-dimensional FT-NIR correlation study of hydrogen bonding in the butan-1-ol/ water system.
J. Phys. Chem. A., 2004, 108, 2411–2417.

7.       Szostak R., Mazurek S.
FT-Raman quantitative determination of ambroxol in tablets.
J. Mol. Struct., 2004, 704, 229–233.

8.       Czarnik-Matusewicz B., Pilorz S., Hawranek J.P.
Temperature-dependent water structural transitions examined by near-IR and mid-IR spectra analyzed by multivariate curve resolution and two-dimensional correlation spectroscopy.
Anal. Chim. Acta., 2005, 544, 15.

9.       Czarnik-Matusewicz B., Pilorz S.
2DCOS and MCR-ALS as a combined tool of analysis of β-lactoglobulin CD spectra

        J. Mol. Struct., 2006, 799, 211–220.

10.   Hawranek J.P., Michniewicz N., Wrzeszcz W., Pajdowska M.
Infrared dispersion of liquid 1-propanol
J. Non-Cryst. Solids, 2007, 353, 4555-4559.