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Keywords:

  • electron transfer;
  • molecular dynamics;
  • reorganization energy;
  • ruthenium
Thumbnail image of graphical abstract

The distance dependences of all electron-transfer parameters, including electronic coupling, were computed for the Ru2+–Ru3+ electron self-exchange reaction in aqueous solution. It was found that the probability for electron exchange is a maximum at a Ru2+–Ru3+ distance of 5.6 Å (see free-energy surface), which is significantly smaller than the envelopes of the [Ru(H2O)6]n+ complexes