(TD-)DFT-Supported Analysis of Triarylamine Vinyl Ruthenium Conjugates: Spin- and Charge-Delocalization
نویسندگان
چکیده
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, monoand 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.
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