A Computational Study of Two-State Conformational Changes in 16-Electron [CpW(NO)(L)] Complexes (L=PH3, CO, CH2, HCCH, H2CCH2) - Université de Bourgogne Accéder directement au contenu
Article Dans Une Revue Chemistry - A European Journal Année : 1999

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

Résumé

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.
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hal-03304525 , version 1 (30-07-2021)

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Kevin Smith, Rinaldo Poli, Peter Legzdins. A Computational Study of Two-State Conformational Changes in 16-Electron [CpW(NO)(L)] Complexes (L=PH3, CO, CH2, HCCH, H2CCH2). Chemistry - A European Journal, 1999, 5 (5), pp.1598-1608. ⟨10.1002/(SICI)1521-3765(19990503)5:5<1598::AID-CHEM1598>3.0.CO;2-W⟩. ⟨hal-03304525⟩
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