Theoretical analysis of low-lying charge transfer states in [Ru(X) (Me)(CO)(2)(Me-DAB)] (X=Cl, I; DAB=1 4-diaza-1,3-butadiene) complexes by TDDFT and CASSCF/CASPT2 methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F06%3A00049086" target="_blank" >RIV/61388955:_____/06:00049086 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Theoretical analysis of low-lying charge transfer states in [Ru(X) (Me)(CO)(2)(Me-DAB)] (X=Cl, I; DAB=1 4-diaza-1,3-butadiene) complexes by TDDFT and CASSCF/CASPT2 methods
Original language description
The near-ultraviolet (UV)/visible electronic spectroscopy of [Ru(X)(Me)(CO)(2)(Me-DAB)] (X=Cl or I; DAB=1,4-diaza-1,3-butadiene), model complexes for a series of alpha-diimme halide complexes of ruthenium is investigated by means of time-dependent density functional theory (TDDFT) and complete active space self-consistent field/CAS second-order perturbation theory (CASSCF/CASPT2) methods. The convergence on the calculated transition energies to the low-lying metal-to-ligand-charge-transfer (MLCT), X-to-ligand-charge-transfer (XLCT) with X a halide ligand) or sigma-bond-to-ligand-charge-transfer (SBLCT) is analyzed for both methods with respect to various methodological aspects: basis set effects and functional influence on the TDDFT results versus theinfluence of the size and quality of the CASSCF and of the level of the perturbational treatment (single-state or multi-state) on the CASSCF/ CASPT2 transition energies.
Czech name
Teoretická analýza nízko ležících stavů přenosu náboje v komplexech [Ru(X)(Me)(CO)2(Me-DAB)] (X=Cl, I; DAB=1,4-diaza-1,3-butadien) pomocí TD-DFT a CASSCF/CASPT2 metod
Czech description
UV-vis elektronová spektroskopie komplexů [Ru(X)(Me)(CO)2(Me-DAB)] (X = Cl or I; DAB=1,4-diaza-1,3-butadien ), byla interpretována pomocí TD-DFT a CASSCF/CASPT2 metod. Konvergence vypočtených excitačních energií byla analyzována pro nejníže přechody přenosu náboje kov ? ligand (MLCT) a X ? ligand L (XLCT, X je halogenový ligand) byla analyzována pro obě metody. Experimentální přechody jsou velice dobře interpretovány CASSCF/CASPT2 výpočty navzdory problémy s konvergencí CASSCF aktivního prostoru. Excitační energie vypočtené TD-DFT metodou dramaticky závisí na složení použitého hybridního funkcionálu.
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
<a href="/en/project/OC%20139" target="_blank" >OC 139: Multifunctional organometallic chromophores for light-emitting devices and luminiscent sensors</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
—
Volume of the periodical
106
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
2458-2469
UT code for WoS article
—
EID of the result in the Scopus database
—