(TD-)DFT-Supported Analysis of Triarylamine Vinyl Ruthenium Conjugates : Spin- and Charge-Delocalization

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RICHLING, Sabine, ed., Martin BAUMANN, ed., Vincent HEUVELINE, ed.. Proceedings of the 3rd bwHPC-Symposium. Heidelberg: heiBOOKS, 2017, pp. 88-90. ISBN 978-3-946531-70-8. Available under: doi: 10.11588/heibooks.308.418
Zusammenfassung

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.

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540 Chemie
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3rd bwHPC Symposium, 12. Okt. 2016 - 12. Okt. 2016, Heidelberg
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ISO 690HASSENRÜCK, Christopher, Rainer F. WINTER, 2017. (TD-)DFT-Supported Analysis of Triarylamine Vinyl Ruthenium Conjugates : Spin- and Charge-Delocalization. 3rd bwHPC Symposium. Heidelberg, 12. Okt. 2016 - 12. Okt. 2016. In: RICHLING, Sabine, ed., Martin BAUMANN, ed., Vincent HEUVELINE, ed.. Proceedings of the 3rd bwHPC-Symposium. Heidelberg: heiBOOKS, 2017, pp. 88-90. ISBN 978-3-946531-70-8. Available under: doi: 10.11588/heibooks.308.418
BibTex
@inproceedings{Hassenruck2017TDDFT-40419,
  year={2017},
  doi={10.11588/heibooks.308.418},
  title={(TD-)DFT-Supported Analysis of Triarylamine Vinyl Ruthenium Conjugates : Spin- and Charge-Delocalization},
  isbn={978-3-946531-70-8},
  publisher={heiBOOKS},
  address={Heidelberg},
  booktitle={Proceedings of the 3rd bwHPC-Symposium},
  pages={88--90},
  editor={Richling, Sabine and Baumann, Martin and Heuveline, Vincent},
  author={Hassenrück, Christopher and Winter, Rainer F.}
}
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