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)