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Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction.

Christina RömeltJinshuai SongMaxime TarragoJulian A ReesMaurice van GastelThomas WeyhermüllerSerena DeBeerEckhard BillFrank NeeseShengfa Ye
Published in: Inorganic chemistry (2017)
Iron porphyrins can act as potent electrocatalysts for CO2 functionalization. The catalytically active species has been proposed to be a formal Fe(0) porphyrin complex, [Fe(TPP)]2- (TPP = tetraphenylporphyrin), generated by two-electron reduction of [FeII(TPP)]. Our combined spectroscopic and computational investigations reveal that the reduction is ligand-centered and that [Fe(TPP)]2- is best formulated as an intermediate-spin Fe(II) center that is antiferromagnetically coupled to a porphyrin diradical anion, yielding an overall singlet ground state. As such, [Fe(TPP)]2- contains two readily accessible electrons, setting the stage for CO2 reduction.
Keyphrases
  • metal organic framework
  • photodynamic therapy
  • aqueous solution
  • energy transfer
  • molecular docking
  • single molecule
  • iron deficiency
  • molecular dynamics
  • solar cells