Winter, Rainer F.
(TD-)DFT-Supported Analysis of Triarylamine Vinyl Ruthenium Conjugates : Spin- and Charge-Delocalization
2017, Hassenrück, Christopher, Winter, Rainer F.
Density Functional (DFT) and Time-Dependent Theory (TD-DFT) quantum chemical calculations were performed in order to gain deeper insight into the electronic structures of alkenylruthenium-triarylamine conjugates in their various accessible oxidation states. These compounds were experimentally scrutinized in their neutral, mono- and dicationic states by infrared, UV/Vis/near-infrared and electron paramagnetic resonance (EPR) spectroscopy. Our combined experimental and computational data provide detailed information on the impact of the triarylamine substituents on the charge and spin density distributions in the mixed-valent radical cations.
DFT modeling of Spectral and Redox Properties of Di-and Tetranuclear Ruthenium Transition Metal Complexes with Bridging Ligands
2009, Winter, Rainer F., Linseis, Michael, Zális, Stanislav, Kaim, Wolfgang, Sarkar, Biprajit, Kratochvílová, Irena
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