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Electronic structure and excited states of rhenium(I) amido and phosphido carbonyl-bipyridine complexes studied by picosecond time-resolved IR 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_____%2F06%3A00049090" target="_blank" >RIV/61388955:_____/06:00049090 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Electronic structure and excited states of rhenium(I) amido and phosphido carbonyl-bipyridine complexes studied by picosecond time-resolved IR spectroscopy and DFT calculations

  • Original language description

    UV-vis absorption and picosecond time-resolved IR (TRIR) spectra of amido and phosphido complexes fac-[Re-(ER2)(CO)(3)(bpy)] (ER2 = NHPh, NTol(2), PPh2, bpy = 2,2´-bipyridine, Tol = 4-methylphenyl) were investigated in conjunction with DFT and TD-DFT calculations in order to understand their ground-state electronic structure, low-lying electronic transitions and excited-state character and dynamics. The HOMO is localized at the amido/phosphido ligand. Amide and phosphide ligands are sigma-bonded to Re,the .pi. interaction being negligible. Absorption spectra show a weak band at low energies (1.7-2.1 eV) that arises from essentially pure ER2 -> bpy ligand-to-ligand charge transfer (LLCT). The lowest excited state is the corresponding triplet, (LLCT)-L-3. Low triplet energies and large distortions diminish the excited-state lifetimes to 85 and 270 ps for NHPh and NTol(2), respectively, and to ca. 30 ps for PPh2.

  • Czech name

    Elektronová struktura a excitované stavu rhenium(I) amidových a fosfidových karbonyl - bipyridin komplexů studované pikosekundovou IR spektroskopií a DFT výpočty

  • Czech description

    UV-vis absorpční a pikosekundová časově rozlišená IR (TRIR) spektra amidových a fosfidových komplexů fac-[Re(ER2)(CO)3(bpy)] (ER2 = NHPh, NTol2, PPh2, bpy = 2,2?-bipyridin, Tol = 4-methylfenyl) byla zkoumána v současně s DFT a TD-DFT výpočty, aby bylo možno objasnit jejich elektronovou strukturu základního stavu, nízko ležící elektronové přechody a charakter excitovaných stavů a jejich dynamiku. Amidové a fosfidové ligandy jsou vázány .sigma.- vazbou k Re, .pi.-interakce je zanedbatelná. Absorpční spektra se vyznačují slabými pásy při nízkých energiích (1.7 ? 2.1 eV) tvořenými převážně excitacemi přenosu náboje ER2--> bpy ligand - ligand (LLCT).

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

    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

    Inorganic Chemistry

  • ISSN

    0020-1669

  • e-ISSN

  • Volume of the periodical

    45

  • Issue of the periodical within the volume

    24

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    9

  • Pages from-to

    9789-9797

  • UT code for WoS article

  • EID of the result in the Scopus database