Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation Metadata

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  • Main Title Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation


  • Author: Figg, Travis M.
    Creator Type: Personal
    Creator Info: University of North Texas
  • Author: Holland, Patrick L.
    Creator Type: Personal
    Creator Info: University of Rochester
  • Author: Cundari, Thomas R., 1964-
    Creator Type: Personal
    Creator Info: University of North Texas


  • Name: American Chemical Society
    Place of Publication: [Washington, D.C.]


  • Creation: 2012-06-26


  • English


  • Physical Description: 5 p.: ill.
  • Content Description: Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.


  • Keyword: density functional theory
  • Keyword: low-valent iron
  • Keyword: dinitrogen fixation


  • Journal: Inorganic Chemistry, 2012, Washington D.C.: American Chemical Society, pp. 7546-7550


  • Publication Title: Inorganic Chemistry
  • Volume: 51
  • Issue: 14
  • Page Start: 7546
  • Page End: 7550
  • Peer Reviewed: True


  • Name: UNT Scholarly Works
    Code: UNTSW


  • Name: UNT College of Arts and Sciences
    Code: UNTCAS


  • Rights Access: public

Resource Type

  • Article


  • Text


  • DOI: 10.1021/ic300150u
  • Archival Resource Key: ark:/67531/metadc177427


  • Academic Department: Chemistry
  • Academic Department: Center for Advanced Scientific Computing and Modeling


  • Display Note: Reprinted with permission from Inorganic Chemistry journal. Copyright 2012 American Chemical Society.
  • Display Note: Abstract: A density functional theory (DFT) study was performed to understand the role of cooperativity between iron-β-diketiminate fragments and potassium promoters in N2 activation. Sequential addition of iron fragments to N2 reveals that a minimum of three Fe centers interact with N2 in order to break the triple bond. The potassium promoter stabilizes the N3– ligand formed upon N2 scission, thus making the activated iron nitride complex more energetically accessible. Reduction of the complex and stabilization of N3– by K+ have similar impact on the energetics in the gas phase. However, upon inclusion of continuum THF solvent effects, coordination of K+ has a reduced influence upon the overall energetics of dinitrogen fixation; thus, reduction of the trimetallic Fe complex becomes more impactful than coordination of K+ vis-à-vis N2 activation upon the inclusion of solvent effects.