Neutral Fe(IV) alkylidenes, including some that bind dinitrogen.

Diiron bridged-thiolate complexes that bind N2 at the Fe(II)Fe(II), Fe(II)Fe(I), and Fe(I)Fe(I) redox states.

All known nitrogenase cofactors are rich in both sulfur and iron and are presumed capable of binding and reducing N2. Nonetheless, synthetic examples of transition metal model complexes that bind N2 and also feature sulfur donor ligands remain scarce. We report herein an unusual series of low-valent diiron complexes featuring thiolate and dinitrogen ligands. A new binucleating ligand scaffold i...

Tracing the route to ammonia: a theoretical study on the possible pathways for dinitrogen reduction with tripodal iron complexes.

The chemistry of nitrogen fixation has been the subject of considerable research with a view to gaining a proper understanding of the mechanistic details. In this article, density functional calculations are performed on all the mechanistic possibilities for dinitrogen reduction mediated by the tripodal iron complexes [(SiP(Me)3)Fe(I)] ([Fe(Si)]) and [(BP(Me)3)Fe(0)] ([Fe(B)]). Dinitrogen addit...

Fe(iv) alkylidenes via protonation of Fe(ii) vinyl chelates and a comparative Mössbauer spectroscopic study† †Electronic supplementary information (ESI) available. CCDC 1057828–1057831. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01268f Click here for additional data file. Click here for additional data file.

Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives

The electronic structures of pyridine N-heterocyclic dicarbene (iPrCNC) iron complexes have been studied by a combination of spectroscopic and computational methods. The goal of these studies was to determine if this chelate engages in radical chemistry in reduced base metal compounds. The iron dinitrogen example (iPrCNC)Fe(N2)2 and the related pyridine derivative (iPrCNC)Fe(DMAP)(N2) were stud...

Dinitrogen addition to c - C 5 H 5 Fe + , C 6 H 6 Fe + and FeO + in the gas phase

Results of an experimental study using the selection-ion flow tube technique are reported for reactions of bare Fe + and iron containing FeX ÷ cations (X = C6H 6 (or B), c-C5n 5 (or Cp), O, (Cp)2, B 2) with dinitrogen at 294 _+ 3 K and at a helium buffer-gas pressure of 0.35 _+ 0.01 Torr. Fe z, B2Fe + and Cp2Fe + do not react with dinitrogen. A very slow sequential addition of two N z molecules...