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
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F08%3A00314968" target="_blank" >RIV/61388955:_____/08:00314968 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
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
Original language description
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 fromthe 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.
Czech name
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
Czech 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.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CG - Electrochemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
—
Volume of the periodical
47
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
—
UT code for WoS article
000255770400040
EID of the result in the Scopus database
—