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Keywords:

  • catalysts;
  • density functional calculations;
  • homogeneous catalysis;
  • oxidation;
  • titanium
Thumbnail image of graphical abstract

Blame it on the alcohol: Kinetic studies, in combination with theoretical calculations, support a mechanism in which the coordination of one alcohol molecule activates a TiIV pre-catalyst (see scheme). The alcohol coordination has a twofold action: it switches the TiVI peroxo complex to an active geometry, and it stabilises the reactive peroxo intermediate through hydrogen bonding.