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

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)

Cite this dataset as:
Buchard, A., 2015. DFT study of β-diketiminato iron(II) alkyl and phosphido complexes. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.6084/m9.figshare.1506682.


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Ruth Webster
Project Leader
University of Bath

Andrew King
University of Bath

Mary Mahon
Project Member
University of Bath

University of Bath
Rights Holder


Temporal coverage:

From 19 May 2015 to 26 September 2015


Engineering and Physical Sciences Research Council (EPSRC)

A New Iron Age: Atom Efficient P-C Bond Forming Reactions with Simple, Designed Iron Catalysts

Publication details

Publication date: 26 September 2015
by: University of Bath

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.1506682

URL for this record: https://researchdata.bath.ac.uk/id/eprint/145

Related papers and books

King, A. K., Buchard, A., Mahon, M. F., and Webster, R. L., 2015. Facile, Catalytic Dehydrocoupling of Phosphines Using β‐Diketiminate Iron(II) Complexes. Chemistry – A European Journal, 21(45), 15960-15963. Available from: https://doi.org/10.1002/chem.201503399.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Antoine Buchard


Faculty of Science