6533b82efe1ef96bd1293396
RESEARCH PRODUCT
Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study
Kevin M. SmithRinaldo Polisubject
Electronic structureSpin statesChemistryCobaltElectronic structureDissociation (chemistry)Ligand effects[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryInorganic ChemistryDensity functional calculationsComputational chemistrySpin statePhysics::Atomic and Molecular Clusters[CHIM.COOR]Chemical Sciences/Coordination chemistrySinglet statePhysics::Chemical PhysicsTriplet stateBasis setdescription
International audience; The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol−1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-05-01 | European Journal of Inorganic Chemistry |