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Lecture E.J. Baerends


23 December 2003 FWN-Building 5113.0202, Nijenborgh 4, 9747 AG, Groningen
Speaker:Prof.dr. E.J. Baerends
Affiliation:Theoretische Chemie, Faculteit FEW, Vrije Universiteit, Amsterdam
Title:Car-Parrinello MD simulations of solvent effects on the oxidation catalysis by Fe(II) in water
Date:Tue Dec 23, 2003
Location:FWN-Building 5113.0202
Host:R. Broer
Telephone:+31 50 363 4374


The oxidation of organic substrates by hydrogen peroxide with Fe2+ as catalyst (the Fenton reaction) is generally postulated to involve the OH - radical, although the ferryl ion, FeO2+ is also a possible active intermediate.

We will discuss the energetics of the relevant transformations, and in particular stress the role of the water solvent. The water is involved as a dielectric medium and it influences the energetics by the different solvation energies for various intermediates. Most importantly, however, water molecules are chemically involved in some reaction steps. The may act as catalyst in some steps, and the H-bond wires in the solvent are playing a crucial role.

In order to describe all effects of the water solvent, both energetic and entropic, as well as chemical, one has to invoke a molecular dynamics method that does not use predetermined potentials between intact water molecules and between water and metal ion, but bond breaking and forming has to be included. The Car-Parrinello MD method will be shown to serve the purpose.

Last modified:22 October 2012 2.30 p.m.