PHYSICAL AND ORGANIC CHEMISTRY - K3
Head of Department
Theoretical studies based on quantum-chemical calculations are focused to a radical-radical reactions mechanism and photodissociation of intermediates associated with catalytic cycles leading to the destruction of tropospheric and stratospheric ozone. We also study by means of density-functional-theory calculations some elementary steps in important surface reaction processes based on heterogeneous metallic catalysis. We have developed an XCRYSDEN computer program (http://www.xcrysden.org/), which is a crystalline- and molecular-structure visualisation program and therefore a useful tool in analysing results of computer simulations.
The main point of our research in the field of organic chemistry is connected by selective halogenation of organic compounds under mild reaction conditions using reagents and conditions carrying biomimetic characteristics. Special attention is dedicated to the green chemistry approach to these reactions and eco-friendly moderators (hydrogen peroxyde) and reagents (iodine, X-L reagents) are investigated using water, fluorous solvents or solvent-free conditions. Regio and stereoselective synthesis of tetraoxanes, new generation of potential antimalaric agents, is investigated.
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia, Telephone: +386 1 477 39 00, Fax: +386 1 251 93 85