2026-10-14T10:23:23Zhttps://www.radar-service.eu/oai/OAIHandler

10.58160/3t4qc5gd50xbmfwr2026-04-24T07:49:55Z

https://dx.doi.org/10.58160/3t4qc5gd50xbmfwr Euringer, Leon Holzapfel, Marco DFT and TD-DFT calculations of fluorene bridged Triarylamine Dimers and Triarylamine-bridge- / Triarylamine-fragments University of Würzburg 2025 Chemistry dataset output files DFT calculations Dataset info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode Lambert, Christoph Moos, Michael This dataset contains (TD)-DFT calculations (Gaussian 09 output files) for a series of 2,7 fluorene bridged triarylamine dimers in their mono-cationic inter valence charge transfer state as well as (TD)-DFT calculations (Gaussian 09 output files) for fragments of the respective compounds consisting of one triarylamine subunit connected to the bridge. The dataset is used in a print publication from the Lambert group with the title "Switching from transition state theory to solvent controlled diabatic electron transfer regime in bis-triarylamine mixed valence radical cations by modification of the bridge electron density". For a detailed content list, please refer to the "readme" file. TD-DFT mixed-valence electron transfer thermally activated charge transfer transition moments bridge state energy triarylamine dimers triarylamine fragments Lambert, Christoph Moos, Michael eng https://ror.org/01a44gd51 application/x-tar