6533b86dfe1ef96bd12c973c

RESEARCH PRODUCT

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

Peter LegzdinsRinaldo PoliKevin M. Smith

subject

Spin statesChemistryLigandOrganic ChemistryGeneral ChemistryState (functional analysis)ElectronSpin crossoverCatalysisTungstenLigand effects[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryCrystallographyDensity functional calculationsHypersurfaceSpin crossoverComputational chemistryPi interactionsPi interactionCondensed Matter::Strongly Correlated Electrons[CHIM.COOR]Chemical Sciences/Coordination chemistrySinglet state

description

International audience; High-spin and low-spin [CpW(NO) (L)] complexes are calculated to be remarkably close in energy. Several critical conformational changes in the singlet compounds are predicted to proceed more readily by spin crossover to the triplet hypersurface. The relationships between spin state, π bonding, ligand orientation, and geometry at W are explored.

10.1002/(sici)1521-3765(19990503)5:5https://hal.archives-ouvertes.fr/hal-03304525/file/141-10.1002-(SICI)1521-3765(19990503)55-Accepted.pdf