dr Halina Szatyłowicz

Research topics

Molecular Geometry as a Source of Chemical Information. Long Distance Consequences of Hydrogen Bonds.

Influence of hydrogen bond on different chemical and physicochemical properties is widespread investigated. Is it possible to model H-bonded system with variable H-bond strength? How distant are structural consequences of H-bonding? These are the questions we are interested in. Comparison results of theoretical calculations with X-ray data for phenol, pyridine and aniline derivatives is very promising.

Dependence of group electronegativity (in the Pauling scale) for H-bonded complexes of phenol and phenolate

Dependence of group electronegativity (in the Pauling scale) for H-bonded complexes of phenol and phenolate (Krygowski T. M., Szatyłowicz H., J. Phys. Chem. A, 2006, 110, 7232) on the C–O bond length, dCO. For comparison, a histogram of χ values for various groups known as typical substituent (Campanelli A. R., Domenicano A., Ramondo F., Hargittai I., J. Phys. Chem. A, 2004, 108, 4940).

Dependence of HOMA on the C–O bond length

Dependence of HOMA on the C–O bond length, dC-O, for phenol/phenolate derivatives involved in H-bonding complexation (experimental, CSD, and modelling, B3LYP, data).
Krygowski T. M., Zachara J. E., Szatyłowicz H., J. Org. Chem., 2004, 69, 7098. Krygowski T. M., Szatyłowicz H., Zachara J. E., J. Chem. Inf. Model., 2005, 45, 652.

List of publications
Books
List of conference presentations (2002-2017)