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
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DOI - Digital Object Identifier
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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)]-, 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 * 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
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Czech description
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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
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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
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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
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EID of the result in the Scopus database
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