Detection of an unusual intermediate in the photolysis of an iron tricarbonyl complex

R. S. Anju, Salvador Moncho Escriva, Edward Brothers, W. Y. Fan, Sherzod Madrahimov, A. A. Bengali

Research output: Contribution to journalArticle


UV photoexcitation of trans-(η4-BDA)Fe(CO)3 (1) in alkane solvent generated a short-lived isomeric species whose identity was confirmed by infrared spectroscopy and supported by DFT calculations. This intermediate (2) exhibits an unusual ɳ2 coordination of the benzyl group to a vacant site on the iron center and is computed to be 7.8 kcal/mol less stable than 1. While thermal substitution of the BDA ligand from 1 by phosphites was found to be very slow at room temperature, photolysis of 1 in the presence of P(OEt)3 results in BDA displacement from 2 within seconds. Intermediate 2 may be of relevance in the previously reported photocatalyic dehydrogenation of formic acid by 1.

Original languageEnglish
Pages (from-to)189-193
Number of pages5
JournalJournal of Organometallic Chemistry
Publication statusPublished - 1 Jan 2017



  • DFT calculations
  • IR spectroscopy
  • Iron
  • Organometallic
  • Photolysis

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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