About: Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations

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About: Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Charakter a dynamika nízkoležících excitovaných stavů komplexů [Ru(X)(X´)(CO)2(iPr-dab)] (X = X´ = Cl, I; X = Me, X´ = I; X = SnPh3, X´ = Cl, iPr-dab = N,N´-Di-isopropyl-1,4-diazabutadiene) byly studovány experimentálně pomocí pikosekundové a nanosekundové časově rozlišené IR spektroskopie (TRIR) a (pro X = X´ = Cl a I) výpočetně technikami DFT a časově závislé DFT (TD-DFT). Všechny použité techniky potvrzují pomalou disociaci CO z relaxovaného tripletního excitovaného stavu přenosu náboje. (cs) The character and dynamics of the low-lying excited states of [Ru(X)(X´)(CO)2(iPr-dab)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl; iPr-dab = N,N´-diisopropyl-1,4-diazabutadiene) were studied experimentally by pico- and nanosecond time-resolved IR spectroscopy (TRIR) and (for X = X´ = Cl or I) computationally using density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. The lowest allowed electronic transition occurs between 390 and 460 nm and involves charge transfer from the Ru(halide)(CO)2 unit to iPr-dab, denoted 1MLCT/XLCT (metal-to-ligand/halide-to-ligand charge transfer). The lowest triplet state is well modeled by UKS-DFT-CPCM calculations, which quite accurately reproduce the excited-state IR spectrum in the .nu.(CO) region. It has a 3MLCT/XLCT character with an intraligand (iPr-dab) 3.pi.pi.* admixture. The character and dynamics of the low-lying excited states of [Ru(X)(X´)(CO)2(iPr-dab)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl; iPr-dab = N,N´-diisopropyl-1,4-diazabutadiene) were studied experimentally by pico- and nanosecond time-resolved IR spectroscopy (TRIR) and (for X = X´ = Cl or I) computationally using density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. The lowest allowed electronic transition occurs between 390 and 460 nm and involves charge transfer from the Ru(halide)(CO)2 unit to iPr-dab, denoted 1MLCT/XLCT (metal-to-ligand/halide-to-ligand charge transfer). The lowest triplet state is well modeled by UKS-DFT-CPCM calculations, which quite accurately reproduce the excited-state IR spectrum in the .nu.(CO) region. It has a 3MLCT/XLCT character with an intraligand (iPr-dab) 3.pi.pi.* admixture. (en)
Title	Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations (en) Nanosekundová CO fotodisociace a charakter excitovaných stavů [Ru(X)(X´)(CO)2(N,N´-Di-isopropyl-1,4-diazabutadien)] (X = X´ = Cl nebo I; X = Me, X´ = I; X = SnPh3, X´ = Cl). Studie pomocí časově rozlišené infračervené spectroskopie a DFT výpočtů (cs)
skos:prefLabel	Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations (en) Nanosekundová CO fotodisociace a charakter excitovaných stavů [Ru(X)(X´)(CO)2(N,N´-Di-isopropyl-1,4-diazabutadien)] (X = X´ = Cl nebo I; X = Me, X´ = I; X = SnPh3, X´ = Cl). Studie pomocí časově rozlišené infračervené spectroskopie a DFT výpočtů (cs)
skos:notation	RIV/61388955:_____/08:00314968!RIV09-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1P05OC068), P(KAN100400702), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Záliš, Stanislav Vlček jr., Antonín
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	381618
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/08:00314968
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	spectroscopy; DFT technique; ruthenium carbonrlydiimine complexes (en)
http://linked.open.../riv/klicoveSlovo	spectroscopy DFT technique ruthenium carbonrlydiimine complexes
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[0857BE56C29E]
http://linked.open...i/riv/nazevZdroje	Inorganic Chemistry
http://linked.open...in/vavai/riv/obor	CG
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (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.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	47
http://linked.open...iv/tvurceVysledku	Záliš, Stanislav Towrie, M. Vlček, Antonín Gabrielsson, A.
http://linked.open...ain/vavai/riv/wos	000255770400040
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0020-1669
number of pages	7 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations Nanosecond CO Photodissociation and Excited-State Character of [Ru(X)(X´)(CO)2(N,N´-diisopropyl-1,4-diazabutadiene)] (X = X´ = Cl or I; X = Me, X´ = I; X = SnPh3, X´ = Cl) Studied by Time-Resolved Infrared Spectroscopy and DFT Calculations

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