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

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journal contribution
posted on 02.08.2004, 00:00 by Terkel Hansen, Helge Ovesen, Anders Svadberg, Kristian Svendsen, Espen Tangen, Jannie C. Swarts, Abhik Ghosh
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.