%0 Journal Article %1 Kaim.2001e %A Kaim, Wolfgang %A Titze, Christoph %A Klein, Axel %A Knodler, Axel %A Zalis, Stanislav. %D 2001 %J Israel Journal of Chemistry %K chloro crystal dinuclear fluorophosphate fluorophosphate;ESR fluorophosphate;mol methyltriazacyclononane ruthenium structure %N 3 %P 145--148 %R 10.1560/J8Q3-0DE1-A30K-XBGL %T Experimental and DFT calculated structure of the diruthenium(2.5) complex [(Me3TACN)Ru(m-Cl)3Ru(Me3TACN)](PF6)2 %V 41 %X 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)]

@article{Kaim.2001e, abstract = {The diruthenium(2.5) complex [(Me3TACN)Ru(\textgreek{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(\textgreek{m}-Cl)3Ru core to contacts between the Cl bridging atoms and the co-ligands. The singly occupied MO was characterized as a \textgreek{s}* MO involving the metal dz2 orbitals and a small halide contribution by DFT calcns. and EPR. [on SciFinder(R)]}, added-at = {2022-06-15T11:26:56.000+0200}, author = {Kaim, Wolfgang and Titze, Christoph and Klein, Axel and Knodler, Axel and Zalis, Stanislav.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2131ff6b059670893ebfc21f12aef23c3/huebleriac}, doi = {10.1560/J8Q3-0DE1-A30K-XBGL}, interhash = {e003441448a2e1596e88f6d1d654dcf5}, intrahash = {131ff6b059670893ebfc21f12aef23c3}, issn = {0021-2148}, journal = {Israel Journal of Chemistry}, keywords = {chloro crystal dinuclear fluorophosphate fluorophosphate;ESR fluorophosphate;mol methyltriazacyclononane ruthenium structure}, number = 3, pages = {145--148}, timestamp = {2022-06-15T09:26:56.000+0200}, title = {Experimental and DFT calculated structure of the diruthenium(2.5) complex [(Me3TACN)Ru(\textgreek{m}-Cl)3Ru(Me3TACN)](PF6)2}, volume = 41, year = 2001 }