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Low-Valent Cobalt Complexes with Three Different .pí. Acceptor Ligands: Experimental and DFT Studies of the Reduced and the Low-Lying Excited States of (R-DAB)Co(NO)(CO), R-DAB = Substituted 1,4-Diaza-1,4-butadiene.

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030173" target="_blank" >RIV/61388955:_____/03:54030173 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Low-Valent Cobalt Complexes with Three Different .pí. Acceptor Ligands: Experimental and DFT Studies of the Reduced and the Low-Lying Excited States of (R-DAB)Co(NO)(CO), R-DAB = Substituted 1,4-Diaza-1,4-butadiene.

  • Original language description

    The complexes (RN=CH-CH=NR)Co(NO)(CO) with R = isopropyl, 2,6-diisopropylphenyl or p-tolyl are chemically and electrochemically reducible to radical anions at potentials strongly dependent on R. The DFT calculated structure for the neutral compound withR = iPr agrees with the experiment and the computed structure of the anion radical reveals changes according to a reduction of the R-DAB ligand. EPR results confirm an (R-DAB)-based singly occupied molecular orbital in [(RNCHCHNR)Co(NO)(CO)]&#61623;-, with minor but detectable contributions from NO as supported by IR spectroelectrochemistry and as quantified by DFT spin density calculations. The calculations indicate increasingly stabilized CO, NO and RNCHCHNR &#61552;* acceptor orbitals, in that order.Based on TD-DFT calculations, the lowest-lying excited states are assigned to metal-to-(R-DAB) charge transfer transitions while bands due to the metal-to-nitrosyl charge transfer occur at higher energies but still in the region.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/OC%20D14.20" target="_blank" >OC D14.20: Oganometallic and Metallo-organic Building Blocks for Photonic Materials</a><br>

  • 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

    2003

  • 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

    42

  • Issue of the periodical within the volume

    N/A

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    7

  • Pages from-to

    3340-3346

  • UT code for WoS article

  • EID of the result in the Scopus database