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
University of Bath
Andrew King
Researcher
University of Bath
Mary Mahon
Project Member
University of Bath
University of Bath
Rights Holder
Coverage
Temporal coverage:
From 19 May 2015 to 26 September 2015
Funders
Engineering and Physical Sciences Research Council
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/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
