Physical Chemistry

Research:

 

The Physical Chemistry Group joins two research activities: experimental and theoretical ones. The experimentalists of the group focus on the investigations of organic crystals by means of vibrational IR, Raman and IINS spectroscopies, X-ray structural analysis and calorimetry. We are in possession or we have an easy access to the following apparatus: PerkinElmer FTIR System 2000. Jobin Yvon Raman Spectrograph T 64000 with triple monochromator and CCD camera, Kuma Diffraction X-ray single crystal diffractometer equipped with an area detector and an Oxford Cryosystem cooling unit and PerkinElmer DSC calorimeter.

The main subject of our studies is a search for structure–property relationship in organic compounds. Especially interesting for us are nonlinear optical properties (NLO) of crystals as, for example: m-nitroaniline, m-nitrophenol, sucrose, p-isopropylphenol and the relation of NLO to vibrational spectra and structural instabilities. Ab initio quantum chemical calculations are also used as a tool of studies. The second main interest of the group is a relationship between crystal structures and intermolecular interactions in polymorphic modifications.

The theoretical group concerns on applications of the Density Functional Theory in chemical problems. Electronegativity and chemical hardness have been explored as a novel tool for description of the properties of bonded atoms. Quantum chemical methods have been used as a source of numerical results. A new, separate object of research is a problem of self-organization. Kinetic analysis of nonlinear processes is pursued by means of theoretical methods.

 

Staff:

Graduate students: