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Bis(acetylacetonato)ruthenium Complexes of Noninnocent 1,2-Dioxolene Ligands: Qualitatively Different Bonding in Relation to Monoimino and Diimino Analogues
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SYSNO ASEP 0369092 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Bis(acetylacetonato)ruthenium Complexes of Noninnocent 1,2-Dioxolene Ligands: Qualitatively Different Bonding in Relation to Monoimino and Diimino Analogues Author(s) Das, D. (IN)
Sarkar, B. (DE)
Kumbhakar, D. (IN)
Mondal, T. P. (IN)
Mobin, S. M. (IN)
Fiedler, Jan (UFCH-W) RID, ORCID
Urbanos, F. A. (ES)
Jimenez-Aparicio, R. (ES)
Kaim, W. (DE)
Lahiri, G. K. (IN)Source Title Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 17, č. 39 (2011), s. 11030-11040Number of pages 9 s. Language eng - English Country DE - Germany Keywords density functional calculations ; magnetic properties ; ruthenium Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/0705 GA ČR - Czech Science Foundation (CSF) LD11082 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000296262400032 DOI 10.1002/chem.201101009 Annotation Coordination compounds [Ru(acac)(2)(Q)] (acac = acetylacetonate; Q = o-benzoquinone) were prepared as complexes 1 (Q = o-benzoquinone), 2 (Q = 3-methoxy-o-benzoquinone), 3 (Q = 4-methyl-o-benzoquinone), and 4 (Q = 3,5-di-tert-butyl-o-benzoquinone). The structures of 1 and 2 were determined to reveal a Ru(III)/o-benzosemiquinone formulation, supported by analysis of experimental data (spectroscopy, magnetism of 1) and by DFT calculations. The S = 1 ground state calculated for 1 stands in contrast to the spin-paired analogues with arylimino-o-benzosemiquinonato and diimino-o-benzoquinone ligands. The close contacts of about 5.3 angstrom possible between semiquinone O atoms of different molecules in the crystal allow for intermolecular spin-spin interactions and an overall complex magnetic behavior. One quasireversible oxidation and two reversible one-electron reductions yielded the corresponding molecular ions, which were characterized by UV-visible-NIR and EPR spectroelectrochemistry in terms of [Ru(III)(acac)(2)(Q(0))](+), [Ru(III)(acac)(2)(Q(2-))](-), and [Ru(II)(acac)(2)(Q(2-))](2-) descriptions in agreement with DFT results. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2012
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