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DFT modeling of spectral and redox properties of di-and tetranuclear ruthenium transition metal complexes with bridging ligands
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SYSNO ASEP 0330366 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title DFT modeling of spectral and redox properties of di-and tetranuclear ruthenium transition metal complexes with bridging ligands Title DFT modelování spektrálních a redox vlastností kovových komplexů s ligandy Author(s) Záliš, Stanislav (UFCH-W) RID, ORCID
Winter, R.S. (DE)
Linseis, M. (DE)
Kaim, A. (DE)
Sarkar, B. (DE)
Kratochvílová, Irena (FZU-D) RID, ORCID, SAISource Title Computational Methods In Science And Engineering: Advances in Computational Science (ICCMSE 2008). - Melville : American Institute of Physics, 2009 / Maroulis G. ; Simos T.E. - ISBN 978-0-7354-0685-8 Pages s. 289-291 Number of pages 3 s. Action International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008) Event date 25.09.2008-30.09.2008 VEvent location Hersonissos Country GR - Greece Event type WRD Language eng - English Country US - United States Keywords density functional method ; transition metal complexes ; electronic structure Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects OC 139 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z10100520 - FZU-D (2005-2011) AV0Z40400503 - UFCH-W (2005-2011) Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
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