Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces

Ivan Rostov, Sharon Hammes-Schiffer

Research output: Contribution to journalArticlepeer-review

Abstract

A theoretical formulation for electron transfer reaction coupled to the motion of multiple protons was presented using the multistate continuum theory. The possible proton transfer reactions at the amidinium-carboxylate interfaces was also analyzed for calculating gas phase properties. The rate for the donor-(amidinium-carboxylate)-acceptor systems was found to be slower than for the interface donor-(carboxylate-amidinium)-acceptor system. The results showed consistency with the experimental data for photoinduced proton-coupled electron transfer (PCET) in analogous systems.

Original languageEnglish (US)
Pages (from-to)285-296
Number of pages12
JournalJournal of Chemical Physics
Volume115
Issue number1
DOIs
StatePublished - Jul 1 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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