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.
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.6084/m9.figshare.1506682.
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Creators
Antoine Buchard
University of Bath
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
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
Chemistry