6533b838fe1ef96bd12a3cec
RESEARCH PRODUCT
Ligand dissociation accelerated by spin state change: locating the minimum energy crossing point for phosphine exchange in CpMoCl2(PR3)2 complexes
Kevin M. SmithRinaldo PoliJeremy N. Harveysubject
Spin states010405 organic chemistryChemistryGeneral Chemistry010402 general chemistry01 natural sciencesPotential energyCatalysisDissociation (chemistry)3. Good health0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrychemistry.chemical_compoundComputational chemistryMaterials Chemistry[CHIM.COOR]Chemical Sciences/Coordination chemistryAtomic physicsPhosphinedescription
International audience; The minimum energy crossing point between the doublet and quartet potential energy surfaces of CpMoCl2(PH3)2 is calculated to lie 4.8 kcal mol−1 lower in energy than the doublet dissociative intermediate CpMoCl2(PH3). Implications for the influence of spin state changes on the rates of organometallic reactions are discussed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | New Journal of Chemistry |