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)
%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 = {2019-07-15T13:41:23.000+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/b_schwederski},
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 = {2019-07-15T11:42:10.000+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
}
