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

✍ Scribed by Rinaldo Poli; Kevin M. Smith

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 175 KB
Volume: 1999
Category: Article
ISSN: 1434-1948
DOI: 10.1002/(sici)1099-0682(199905)1999:5<877::aid-ejic877>3.0.co;2-6

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✦ Synopsis

The relative energies of [CpCoL] compounds (L = PH 3 , H 2 C= important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of CH 2 ) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by the triplet spin state in facilitating the ligand dissociation process is discussed. between 33.0 and 21.0 kcal mol -1 for both fixed and optimized geometries. The basis set size was found to be and triplet states (∆E SϪT ) of 16-electron [CpM(NO)]-con-

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