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

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

Authors:

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. University of Bath Research Data Archive. https://doi.org/10.6084/m9.figshare.1506682.

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Creators

Contributors

Ruth Webster
Project Leader

Andrew King
Researcher

Mary Mahon
Project Member

University of Bath
Rights Holder

Coverage

Temporal coverage:

From 19 May 2015 to 26 September 2015

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

A New Iron Age: Atom Efficient P-C Bond Forming Reactions with Simple, Designed Iron Catalysts
EP/M019810/1

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

Contact information

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

Contact person: Antoine Buchard

Departments:

Faculty of Science
Chemistry