A Computational Study of Two-State Conformational Changes in 16-Electron [CpW(NO) (L)] Complexes (L=PH3, CO, CH2, HCCH, H2CCH2)

Spin State and Ligand Dissociation in [C

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

✍ Rinaldo Poli; Kevin M. Smith 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB 👁 1 views

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 sing