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Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands
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SYSNO ASEP 0349209 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands Author(s) Záliš, Stanislav (UFCH-W) RID, ORCID
Winter, R. F. (DE)
Kaim, W. (DE)Source Title Coordination Chemistry Reviews. - : Elsevier - ISSN 0010-8545
Roč. 254, 13-14 (2010), s. 1383-1396Number of pages 14 s. Language eng - English Country NL - Netherlands Keywords density functional thoery ; non-innocent ligands ; ruthenium Subject RIV CG - Electrochemistry R&D Projects OC 139 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) 1P05OC068 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) KAN100400702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) OC09043 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000278303400003 DOI 10.1016/j.ccr.2010.02.020 Annotation This review provides an overview of density functional theory (DFT) calculations in a consequence with spectroelectrochemical measurements on mononuclear and symmetrically or unsymmetrically bridged di- and tetranuclear ruthenium complexes of vinyl and TCNX ligands. The DFT approach is used for the calculations of molecular structures, vibrational frequencies, electronic and electron paramagnetic resonance spectral data. DFT calculations enable us to identity the primary redox site and the electron and spin-density distribution between the individual components for the individual redox congeners. The DFT technique reproduces the spectral properties of the presented complexes and their radical ions. The generally close correspondence between experimental and quantum chemical results demonstrate that modern DFT is a powerful tool to address issues like ligand non-innocence and electron and spin delocalization in systems containing both redox-active metal ions and redox-active ligands. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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