About: Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands

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About: Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands (en)
skos:prefLabel	Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands (en)
skos:notation	RIV/61388955:_____/10:00349209!RIV11-MSM-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1P05OC068), P(KAN100400702), P(OC 139), P(OC09043), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	13-14
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Záliš, Stanislav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	283641
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00349209
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density functional thoery; non-innocent ligands; ruthenium (en)
http://linked.open.../riv/klicoveSlovo	non-innocent ligands density functional thoery ruthenium
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[9CCA3B5BB915]
http://linked.open...i/riv/nazevZdroje	Coordination Chemistry Reviews
http://linked.open...in/vavai/riv/obor	CG
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Control of functional behaviour of transition - metal compounds Nanostructured materials for catalytic, electrocatalytic and sorption applications http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20139 Properties and dynamics of electronic states of transition metal complexes
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	254
http://linked.open...iv/tvurceVysledku	Kaim, W. Záliš, Stanislav Winter, R. F.
http://linked.open...ain/vavai/riv/wos	000278303400003
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0010-8545
number of pages	14 (xsd:int)

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