DFT study of β-diketiminato iron(II) alkyl and phosphido complexes

  • Antoine Buchard (Creator)
  • Ruth Webster (Project Leader)
  • Andrew King (Researcher)
  • Mary Mahon (Project Member)



Data supporting the following publication:

Facile, catalytic dehydrocoupling of phosphines using β-diketiminato iron(II) complexes

Journal: Chemistry, a European Journal

DOI: 10.1002/chem.201503399


Andrew K. King, Antoine Buchard, Mary F. Mahon and Ruth L. Webster*

DFT study:

- Optimised geometries and computed free enthalpies of β-diketiminato iron(II) alkyl and phosphido complexes depending on their spin state.

- Thermodynamics of reaction between β-diketiminato iron(II) alkyl complex and diphenylphosphine.

- Thermodynamics of dimerization reaction of (DIPPNacnac)FePPh2

Protocol: uPBE1PBE/6-311+G(d) (Fe+core ligand)-6-31g(d) (rest of the molecule)/cpcm=benzene/T=343.15K (see basis_set.jpg)

except :

- [(DIPPNacnac)FePPh2]2 : 6-31g(d) for all atoms

- (DIPPNacnac)FePPh2_M062X_m=5 used uM062XE/SDD (Fe)-6-311+G(d) (core ligand)-6-31g(d) (rest of the molecule)/cpcm=benzene/T=343.15K

Content: Gaussian09 rev D.01 output files; basis_set.jpg (illustration of basis sets used)
Date made available26 Sept 2015
Temporal coverage19 May 2015 - 26 Sept 2015

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