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Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study (1999)

Poli, Rinaldo ; Smith, Kevin M.

Weinheim : Wiley-Blackwell

Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 877-880

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ISSN: 1434-1948

Keywords: Cobalt ; Density functional calculations ; Electronic structure ; Ligand effects ; Spin state ; Chemistry ; General Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

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