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Establishing the NO Oxidation State in Complexes [Cl5(NO)M]n-, M = Ru or Ir, trough Experiments and DFT Calculations
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SYSNO ASEP 0101136 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Establishing the NO Oxidation State in Complexes [Cl5(NO)M]n-, M = Ru or Ir, trough Experiments and DFT Calculations Title Určení oxidačního stavu NO v komplexech [Cl5(NO)M]n-, M = Ru or Ir, na základě experimentů a DFT výpočtů Author(s) Sieger, M. (DE)
Sarkar, B. (DE)
Záliš, Stanislav (UFCH-W) RID, ORCID
Fiedler, Jan (UFCH-W) RID, ORCID
Escola, N. (AR)
Doctorovich, F. (AR)
Olabe, J. A. (AR)
Kaim, W. (DE)Source Title Dalton Transactions. - : Royal Society of Chemistry - ISSN 1477-9226
-, č. 12 (2004), s. 1797-1800Number of pages 4 s. Language eng - English Country GB - United Kingdom Keywords NO oxidation ; DFT calculations ; spectroelectrochemistry Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/03/0821 GA ČR - Czech Science Foundation (CSF) OC D14.20 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) OC D15.10 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4040901 - UFCH-W Annotation Predominantly NO-centered reduction was observed by EPR and IR spectroelectrochemistry to occur reversibly at low temperatures for [Cl5Ir(NO)]-. In contrast, the [Cl5Ru(NO)]2- ion was found to undergo only irreversible reduction but reversible oxidation to a ruthenium(III) species at -40oC. DFT calculations were used to establish the electronic structures and to rationalise the different stabilities. The calculations also reveal orientation-dependent energies and EPR properties between staggered and eclipsed conformations. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2005
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