Oct 15, 2019   1:50 p.m. Terézia
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The study of relationships between the physical properties, energetics and structure of aromatic compounds with potential antioxidant action.

Supervisor: prof. Ing. Vladimír Lukeš, DrSc.


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Project description:This project is focused on the determination of the relationships between physical properties, energetics and structure of selected aromatic compounds (e.g. derivatives of phenol, aniline, thiophenol, pyrrole) with antioxidant potential. Quantum chemical methods (ab initio and density functional theory approaches) will be intensively employed. These methods will be used for the study of thermodynamics of antioxidant action, too. Effect of non-polar and polar solvents will be investigated using molecular dynamics simulations. Obtained results will be confronted with experimental data available in the literature or with the results of physico-chemical, spectroscopic and thermodynamic measurements. Further development and application of molecular dynamics represents one of the main aims of the project.
Kind of project:VEGA ()
Department:Department of Chemical Physics (IPC FCFT)
Project identification:1/0137/09
Project status:Successfully completed
Project start date :01. 01. 2009
Project close date:31. 12. 2011
Number of workers in the project:2
Number of official workers in the project:0