DFT and TD-DFT calculations of fluorene bridged Triarylamine Dimers and Triarylamine-bridge- / Triarylamine-fragments

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.