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


Buchard, A., 2015. DFT study of β-diketiminato iron(II) alkyl and phosphido complexes. University of Bath. https://doi.org/10.6084/m9.figshare.1506682.


Dataset abstract

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)

Title: DFT study of β-diketiminato iron(II) alkyl and phosphido complexes
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.1506682
URI: http://researchdata.bath.ac.uk/id/eprint/145
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