%0 Journal Article %1 Sieger.2004b %A Sieger, Monika %A Sarkar, Biprajit %A Zalis, Stanislav %A Fiedler, Jan %A Escola, Natalia %A Doctorovich, Fabio %A Olabe, Jose A. %A Kaim, Wolfgang. %D 2004 %J Dalton Transactions %K DFT chloro complex complex;nitrosyl electrochem iridium nitrosyl oxidn redn ruthenium state %N 12 %P 1797--1800 %R 10.1039/B404121F %T Establishing the NO oxidation state in complexes Cl5(NO)Mn-, M = Ru or Ir, through experiments and DFT calculations %X Predominantly NO-centered redn. was obsd. by EPR and IR spectroelectrochem. to occur reversibly at low temps. for Cl5Ir(NO)-. But the Cl5Ru(NO)2- ion was found to undergo only irreversible redn. but reversible oxidn. to a Ru(iii) species at -40°. DFT calcns. were used to establish the electronic structures and to rationalize the different stabilities. The calcns. also reveal orientation-dependent energies and EPR properties between staggered and eclipsed conformations. on SciFinder(R)

@article{Sieger.2004b, abstract = {Predominantly NO-centered redn. was obsd. by EPR and IR spectroelectrochem. to occur reversibly at low temps. for [Cl5Ir(NO)]-. But the [Cl5Ru(NO)]2- ion was found to undergo only irreversible redn. but reversible oxidn. to a Ru(iii) species at -40°. DFT calcns. were used to establish the electronic structures and to rationalize the different stabilities. The calcns. also reveal orientation-dependent energies and EPR properties between staggered and eclipsed conformations. [on SciFinder(R)]}, added-at = {2022-06-15T11:26:56.000+0200}, author = {Sieger, Monika and Sarkar, Biprajit and Zalis, Stanislav and Fiedler, Jan and Escola, Natalia and Doctorovich, Fabio and Olabe, Jose A. and Kaim, Wolfgang.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/239036ee1d295804f02c0c2b6088dc189/huebleriac}, doi = {10.1039/B404121F}, interhash = {3f220d59d8af9082a347674682a30cd5}, intrahash = {39036ee1d295804f02c0c2b6088dc189}, issn = {1477-9226}, journal = {Dalton Transactions}, keywords = {DFT chloro complex complex;nitrosyl electrochem iridium nitrosyl oxidn redn ruthenium state}, number = 12, pages = {1797--1800}, timestamp = {2022-06-15T09:26:56.000+0200}, title = {Establishing the NO oxidation state in complexes [Cl5(NO)M]n-, M = Ru or Ir, through experiments and DFT calculations}, year = 2004 }