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

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2009
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Zális, Stanislav
Kaim, Wolfgang
Sarkar, Biprajit
Kratochvílová, Irena
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AIP Conference Proceedings. AIP, 2009, pp. 289-291. Available under: doi: 10.1063/1.3225297
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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

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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)
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ISO 690WINTER, 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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