Structural and spectroscopic characterization of an electrophilic iron nitrido complex

J Am Chem Soc. 2008 Aug 13;130(32):10515-7. doi: 10.1021/ja8027372. Epub 2008 Jul 17.

Abstract

We have isolated and structurally characterized a terminal iron nitrido complex supported by a bulky tris(carbene)borate ligand. The electronic structure of this complex reveals that the a1 LUMO (formerly Fe(dz2)) is strongly stabilized by reduced antibonding interactions with the carbene sigma-donor ligands and configurational mixing (hybridization) with higher lying Fe 4s and 4p atomic orbitals. This unusual bonding interaction results in a low-lying Fe nitrido acceptor orbital (LUMO) that possesses electrophilic character. Reaction with PPh3 results in nitrogen atom transfer to the phosphine, supporting a reaction mechanism involving nucleophilic attack of the triphenylphosphine HOMO at the electrophilic LUMO of the iron nitrido complex.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Boron Compounds / chemical synthesis
  • Boron Compounds / chemistry*
  • Crystallography, X-Ray
  • Ferrous Compounds / chemical synthesis
  • Ferrous Compounds / chemistry*
  • Iron / chemistry*
  • Ligands
  • Molecular Structure
  • Spectrum Analysis

Substances

  • Boron Compounds
  • Ferrous Compounds
  • Ligands
  • Iron