Vliv halogenového ligandu na blízké UV/Vis spektrum [Ru(X) (Me)(CO)2(alfa-diimine)] (X=Cl, I;alfa-diimine=Me-DAB, iPr-DAB; DAB=1,4-diaza-1,3-butadiene): Ab initio a TD-DFT analýza

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F04%3A00107648" target="_blank" >RIV/61388955:_____/04:00107648 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Influence of the Halogen Ligand on the Near UV/Visible Spectrum of [Ru(X) (Me)(CO)2(alpha-diimine)] (X=Cl, I; alpha-diimine=Me-DAB, iPr-DAB; DAB=1,4-diaza-1,3-butadiene): An ab initio and TD-DFT Analysis

Popis výsledku v původním jazyce

The near-UV/visible electronic spectroscopy of [Ru(X)(Me)(CO)2(iPr-DAB)] (X = Cl or I; iPr-DAB = N,N''-di-isoPropyl-1,4-diaza-1,3-butadiene) is investigated through CASSCF / CASPT2 and TD-DFT calculations on the model complexes [Ru(X)(Me)(CO)2(Me-DAB)] (X = Cl or I). Convergence of the calculated transition energies of the low-lying Metal-to-Ligand-Charge-Transfer (MLCT), X-to-Ligand-Charge-Transfer (XLCT, X halide ligand) or Sigma-Bond-to-Ligand-Charge-Transfer (SBLCT) to experimental values is analysed for both methods. - The previous formulation was unclear but I am not sure if you mean this. On the basis of these accurate calculations it is shown that, whereas the lowest singlet state can be assigned to a nearly pure XLCT state in [Ru(I)(Me)(CO)2(Me-DAB)], its character is mainly MLCT in [Ru(Cl)(Me)(CO)2(Me-DAB)]. These results are in agreement with time-resolved emission, IR absorption and resonance Raman experimental data.

Název v anglickém jazyce

Influence of the Halogen Ligand on the Near UV/Visible Spectrum of [Ru(X) (Me)(CO)2(alpha-diimine)] (X=Cl, I; alpha-diimine=Me-DAB, iPr-DAB; DAB=1,4-diaza-1,3-butadiene): An ab initio and TD-DFT Analysis

Popis výsledku anglicky

The near-UV/visible electronic spectroscopy of [Ru(X)(Me)(CO)2(iPr-DAB)] (X = Cl or I; iPr-DAB = N,N''-di-isoPropyl-1,4-diaza-1,3-butadiene) is investigated through CASSCF / CASPT2 and TD-DFT calculations on the model complexes [Ru(X)(Me)(CO)2(Me-DAB)] (X = Cl or I). Convergence of the calculated transition energies of the low-lying Metal-to-Ligand-Charge-Transfer (MLCT), X-to-Ligand-Charge-Transfer (XLCT, X halide ligand) or Sigma-Bond-to-Ligand-Charge-Transfer (SBLCT) to experimental values is analysed for both methods. - The previous formulation was unclear but I am not sure if you mean this. On the basis of these accurate calculations it is shown that, whereas the lowest singlet state can be assigned to a nearly pure XLCT state in [Ru(I)(Me)(CO)2(Me-DAB)], its character is mainly MLCT in [Ru(Cl)(Me)(CO)2(Me-DAB)]. These results are in agreement with time-resolved emission, IR absorption and resonance Raman experimental data.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/1P04OCD14.20" target="_blank" >1P04OCD14.20: Organometalické a metalo-organické sloučeniny pro fotonické materiály</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2004

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

43

Číslo periodika v rámci svazku

-

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

7978-7985

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—