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Experimental and DFT calculated structure of the diruthenium(2.5) complex (Me3TACN)Ru(m-Cl)3Ru(Me3TACN)(PF6)2

, , , , und . Israel Journal of Chemistry 41 (3): 145--148 (2001)

Zusammenfassung

The diruthenium(2.5) complex (Me3TACN)Ru(m-Cl)3Ru(Me3TACN)(PF6)2, Me3TACN = 1,4,7-trimethyl-1,4,7-triazacyclononane, was crystd. for structural characterization. Crystallog. data are given. The results are reproduced by d. functional theory (DFT) calcns. and confirm the sensitivity of the central Ru(m-Cl)3Ru core to contacts between the Cl bridging atoms and the co-ligands. The singly occupied MO was characterized as a s* MO involving the metal dz2 orbitals and a small halide contribution by DFT calcns. and EPR. on SciFinder(R)

Links und Ressourcen

DOI:
10.1560/J8Q3-0DE1-A30K-XBGL
BibTeX-Schlüssel:
Kaim.2001e
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