DFT modeling of Spectral and Redox Properties of Di-and Tetranuclear Ruthenium Transition Metal Complexes with Bridging Ligands

Winter, Rainer F.; Linseis, Michael; Zális, Stanislav; Kaim, Wolfgang; Sarkar, Biprajit; Kratochvílová, Irena

DFT modeling of Spectral and Redox Properties of Di-and Tetranuclear Ruthenium Transition Metal Complexes with Bridging Ligands

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Datum

2009

Autor:innen

Winter, Rainer F.

Linseis, Michael

Zális, Stanislav

Kaim, Wolfgang

Sarkar, Biprajit

Kratochvílová, Irena

Publikationstyp

Beitrag zu einem Konferenzband

Publikationsstatus

Published

Erschienen in

AIP Conference Proceedings. AIP, 2009, pp. 289-291. Available under: doi: 10.1063/1.3225297

Zusammenfassung

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. ©2009 American Institute of Physics

Fachgebiet (DDC)

540 Chemie

Konferenz

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008), Hersonissos, Crete (Greece)

Zitieren

ISO 690

WINTER, Rainer F., Michael LINSEIS, Stanislav ZÁLIS, Wolfgang KAIM, Biprajit SARKAR, Irena KRATOCHVÍLOVÁ, 2009. DFT modeling of Spectral and Redox Properties of Di-and Tetranuclear Ruthenium Transition Metal Complexes with Bridging Ligands. COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). Hersonissos, Crete (Greece). In: AIP Conference Proceedings. AIP, 2009, pp. 289-291. Available under: doi: 10.1063/1.3225297

BibTex

@inproceedings{Winter2009model-13872,
  year={2009},
  doi={10.1063/1.3225297},
  title={DFT modeling of Spectral and Redox Properties of Di-and Tetranuclear Ruthenium Transition Metal Complexes with Bridging Ligands},
  publisher={AIP},
  booktitle={AIP Conference Proceedings},
  pages={289--291},
  author={Winter, Rainer F. and Linseis, Michael and Zális, Stanislav and Kaim, Wolfgang and Sarkar, Biprajit and Kratochvílová, Irena}
}

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