Schematic drawing of the mononuclear Ru catalyst Sample Clauses

Schematic drawing of the mononuclear Ru catalyst. The aromatic ligands (Ar) are, from left to right, benzene, hexamethylbenzene, cymene, and pentamethylcyclopentadienyl (Cp*) The Ru complex and the different aromatic ligands (Ar) considered in this chapter are shown schematically in scheme 4.1. Here the focus is placed on this crucial reaction step starting from the Ru(IV)oxo intermediate. Possible reaction paths leading to the formation of a hydroperoxo intermediate are analyzed. Most of previous DFT based investigations on similar homogeneous catalysts are performed in the gas phase or with solvation effects included using continuum solvation models. Recent studies have underlined the importance of adding explicit water molecules since they can have a direct role in the reaction mechanism [7, 8]. In this study dynamic effects and an explicit solvent environment are included in order to provide a description of the process that is more realistic than for simulations in vacuum.
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