Alternativer Identifier:
-
Ersteller/in:
Euringer, Leon [Universität Würzburg]
Holzapfel, Marco [Universität Würzburg]
Beitragende:
(Project Leader)
(Data Manager)
Titel:
TD-DFT calculations of bridged triarylamine dimers
Beschreibung:
(Abstract) This dataset contains (TD-)DFT calculations (Gaussian 09 output files) for a series of 2,7-fluorene bridged triarylamine dimers in their neutral-, monoradicalic- and diradicalic state. The dataset is used in a print publication from the Lambert group with the title “Tuning Electron Transfer Coupling and Exchange Interaction in Bis-triarylamine Radical Cations and Dications by Bridge Electron Density”. For the detailed content list, please refer to the read me file.
Schlagworte:
TD-DFT
mixed-valence
diradical
electron transfer
bridge state energy
transition moments
Fachgebiet:
Physical Organic Chemistry
Verwendete Software:
Software für Datenerhebung
Rechteinhaber/in:
Euringer, Leon
Holzapfel, Marco