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

0330366 - FZÚ 2010 RIV US eng C - Conference Paper (international conference)
Záliš, Stanislav - Winter, R.S. - Linseis, M. - Kaim, A. - Sarkar, B. - Kratochvílová, Irena
DFT modeling of spectral and redox properties of di-and tetranuclear ruthenium transition metal complexes with bridging ligands.
[DFT modelování spektrálních a redox vlastností kovových komplexů s ligandy.]
Computational Methods In Science And Engineering: Advances in Computational Science (ICCMSE 2008). Melville: American Institute of Physics, 2009 - (Maroulis, G.; Simos, T.), s. 289-291. AIP Conference Proceedings, 1148. ISBN 978-0-7354-0685-8.
[International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). Hersonissos (GR), 25.09.2008-30.09.2008]
R&D Projects: GA MŠMT OC 139
Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z40400503
Keywords : density functional method * transition metal complexes * electronic structure
Subject RIV: CF - Physical ; Theoretical Chemistry
http://dx.doi.org/10.1063/1.3225260

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.

Elektronická struktura přechodových kovů s ligandy byla modelována metodou DFT. DFT byla použita na výpočet IR spekter v různých oxidačních stavech.
Permanent Link: http://hdl.handle.net/11104/0176172