DFT modeling of spectral and redox properties of di-and tetranuclear ruthenium transition metal complexes with bridging ligands

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F09%3A00330366" target="_blank" >RIV/68378271:_____/09:00330366 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/09:00330366
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
DFT modeling of spectral and redox properties of di-and tetranuclear ruthenium transition metal complexes with bridging ligands
Original language description
The electronic structures of di-and tetranuclear transition metal complexes with bridging ligands (tetracyanoethene, tetracyano-p-quinodimethane, divinylphenylene and tetrakis(4-styryl)ethene) were calculated by density functional (DFT) method. DFT method was used for calculations of IR frequencies in different oxidation states and EPR parameters of radical ions. The observed electronic transitions of closed shell systems were assigned by TD DFT. The different aspects of bridge mediated metal-metal interaction are discussed.
Czech name
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Czech description
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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)

Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Computational Methods In Science And Engineering: Advances in Computational Science (ICCMSE 2008)
ISBN
978-0-7354-0685-8
ISSN
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e-ISSN
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Number of pages
3
Pages from-to
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Publisher name
American Institute of Physics
Place of publication
Melville
Event location
Hersonissos
Event date
Sep 25, 2008
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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