Spin state and ligand dissociation in [CpCol2] complexes (L = Ph3, H2C=CH2): A computational study
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.
Publication Source (Journal or Book title)
European Journal of Inorganic Chemistry
Poli, R., & Smith, K. (1999). Spin state and ligand dissociation in [CpCol2] complexes (L = Ph3, H2C=CH2): A computational study. European Journal of Inorganic Chemistry (5), 877-880. https://doi.org/10.1002/(sici)1099-0682(199905)1999:5<877::aid-ejic877>3.0.co;2-6