Unique Orbital Symmetry-Driven Cisoid Tilting of the Axial Ligands in Dialkylruthenium(IV) Porphyrins

Unique Orbital Symmetry-Driven Cisoid Tilting of the Axial Ligands in Dialkylruthenium(IV) Porphyrins

DFT calculations aimed at investigating the diamagnetism of dialkyl/diaryl ruthenium(IV) porphyrins revealed a unique cisoid tilting of the axial alkyl/aryl groups, which maximizes σ-bonding interactions between the metal and the alkyl/aryl ligands via two specific orbital interactions. Only one suc...

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Veröffentlicht in:Organometallics 2004-08, Vol.23 (16), p.3870-3872
Hauptverfasser: Hansen, Terkel, Ovesen, Helge, Svadberg, Anders, Svendsen, Kristian, Tangen, Espen, Swarts, Jannie C, Ghosh, Abhik
Format: Artikel
Sprache:eng
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Zusammenfassung:DFT calculations aimed at investigating the diamagnetism of dialkyl/diaryl ruthenium(IV) porphyrins revealed a unique cisoid tilting of the axial alkyl/aryl groups, which maximizes σ-bonding interactions between the metal and the alkyl/aryl ligands via two specific orbital interactions. Only one such stabilizing orbital interaction is possible for upright and transoid orientations of the axial alkyl/aryl groups.
ISSN:0276-7333
1520-6041
DOI:10.1021/om049691o