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

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, ligan...

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Bibliographic Details
Published in:Chemistry : a European journal 1999-05, Vol.5 (5), p.1598-1608
Main Authors: Smith, Kevin M., Poli, Rinaldo, Legzdins, Peter
Format: Article
Language:English
Subjects:
Chemical Sciences
Coordination chemistry
Density functional calculations
Ligand effects
or physical chemistry
Pi interactions
Spin crossover
Theoretical and
Tungsten
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Summary: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.
ISSN:0947-6539
1521-3765
DOI:10.1002/(SICI)1521-3765(19990503)5:5<1598::AID-CHEM1598>3.0.CO;2-W