Theoretical studies of proton-coupled electron transfer reactions

Sharon Hammes-Schiffer, Nedialka Iordanova

Research output: Contribution to journalReview articlepeer-review


A theoretical formulation for proton-coupled electron transfer (PCET) is described. This theory allows the calculation of rates and kinetic isotope effects and provides insight into the underlying fundamental principles of PCET reactions. Applications of this theory to PCET reactions in iron bi-imidazoline complexes, oxoruthenium polypyridyl complexes, osmium-benzoquinone systems, amidinium-carboxylate salt bridges, DNA-acrylamide complexes, and ruthenium polypyridyl-tyrosine systems are summarized. The mechanistic insight gained from theoretical calculations on these model systems is relevant to PCET in more complex biological processes such as photosynthesis and respiration.

Original languageEnglish (US)
Pages (from-to)29-36
Number of pages8
JournalBiochimica et Biophysica Acta - Bioenergetics
Issue number1-3
StatePublished - Apr 12 2004
Externally publishedYes


  • Hydrogen
  • Kinetic isotope effect
  • Proton-coupled electron transfer

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Cell Biology


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